{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Generate Reactions\n",
    "\n",
    "This script performs the same task as the script in `scripts/generateReactions.py` but in visual ipynb format.\n",
    "It can also evaluate the reaction forward and reverse rates at a user selected temperature."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "from rmgpy.rmg.main import RMG\n",
    "from rmgpy.rmg.model import CoreEdgeReactionModel\n",
    "from rmgpy import settings\n",
    "from IPython.display import display\n",
    "from rmgpy.cantherm.output import prettify"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Declare database variables here by changing the thermo and reaction libraries, or restrict to certain reaction families.  "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "database = \"\"\"\n",
    "database(\t\t\n",
    "    thermoLibraries = ['BurkeH2O2','primaryThermoLibrary','DFT_QCI_thermo','CBS_QB3_1dHR','Narayanaswamy','Chernov'],\t\t\n",
    "    reactionLibraries = [],\t\t\n",
    "    seedMechanisms = [],\t\t\n",
    "    kineticsDepositories = ['training'],\t\t\n",
    "    kineticsFamilies = [\n",
    "    'H_Abstraction',\n",
    "    'R_Addition_MultipleBond',\n",
    "    'intra_H_migration',\n",
    "    'Intra_R_Add_Endocyclic',\n",
    "    'Intra_R_Add_Exocyclic'\n",
    "    ],\n",
    "    kineticsEstimator = 'rate rules',\t\t\n",
    ")\t\n",
    "\n",
    "options(\n",
    "    verboseComments=True,  # Set to True for detailed kinetics comments\n",
    ")\n",
    "\"\"\""
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "List all species you want reactions between"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "speciesList = \"\"\"\n",
    "species(\t\t\n",
    "    label='i1',\n",
    "    reactive=True,\t\t\n",
    "    structure=adjacencyList(\n",
    "        \\\"\"\"\n",
    "        multiplicity 2\n",
    "        1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S}\n",
    "        2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S}\n",
    "        3 C u0 p0 c0 {1,S} {5,B} {6,B}\n",
    "        4 C u1 p0 c0 {1,S} {2,S} {15,S}\n",
    "        5 C u0 p0 c0 {3,B} {8,B} {19,S}\n",
    "        6 C u0 p0 c0 {3,B} {9,B} {20,S}\n",
    "        7 C u0 p0 c0 {8,B} {9,B} {17,S}\n",
    "        8 C u0 p0 c0 {5,B} {7,B} {16,S}\n",
    "        9 C u0 p0 c0 {6,B} {7,B} {18,S}\n",
    "        10 H u0 p0 c0 {1,S}\n",
    "        11 H u0 p0 c0 {1,S}\n",
    "        12 H u0 p0 c0 {2,S}\n",
    "        13 H u0 p0 c0 {2,S}\n",
    "        14 H u0 p0 c0 {2,S}\n",
    "        15 H u0 p0 c0 {4,S}\n",
    "        16 H u0 p0 c0 {8,S}\n",
    "        17 H u0 p0 c0 {7,S}\n",
    "        18 H u0 p0 c0 {9,S}\n",
    "        19 H u0 p0 c0 {5,S}\n",
    "        20 H u0 p0 c0 {6,S}\n",
    "        \\\"\"\"\n",
    "    )\n",
    ")\n",
    "\"\"\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "# Write input file to disk\n",
    "inputFile = open('temp/input.py','w')\n",
    "inputFile.write(database)\n",
    "inputFile.write(speciesList)\n",
    "inputFile.close()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": false,
    "scrolled": true
   },
   "outputs": [],
   "source": [
    "# Execute generate reactions\n",
    "from rmgpy.tools.generate_reactions import RMG, execute\n",
    "kwargs = {\n",
    "            'restart': False,\n",
    "            'walltime': '00:00:00:00',\n",
    "            'kineticsdatastore': True\n",
    "    }\n",
    "rmg = RMG(inputFile='temp/input.py', outputDirectory='temp')\n",
    "rmg = execute(rmg, **kwargs)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "# Pick some temperature to evaluate the forward and reverse kinetics\n",
    "T = 623.0 # K"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": 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QUigSibS0tEY0zDU3N+vr66Nb+NTQ0GBoaAh0vqxLT0nQqjZSBlD2QqFQvv32WwRBBgcH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\nGYGBgaampjMxRrM5f+aZZ6r5Py5usNnihbo9AAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Reaction(index=1, reactants=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=2, label=\"CC=Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.742937,0.0543143,1.95448e-05,-5.98574e-08,2.53336e-11,11068.7,25.7029], Tmin=(100,'K'), Tmax=(1005.86,'K')), NASAPolynomial(coeffs=[15.4891,0.0363121,-1.42119e-05,2.68206e-09,-1.93064e-13,6046.35,-55.7442], Tmin=(1005.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(90.9289,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + other(R) + group(Cb-(Cds-Cds)) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCbH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(90.9289,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CC=Cc1ccccc1\"), Molecule(SMILES=\"CC=CC1C=CC=CC=1\")], molecularWeight=(118.176,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=3, label=\"[H]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,1.80964e-12,-2.29325e-15,9.44342e-19,-1.19532e-22,25472.7,-0.454534], Tmin=(100,'K'), Tmax=(4681,'K')), NASAPolynomial(coeffs=[2.49199,6.74572e-06,-2.12911e-09,2.98597e-13,-1.57e-17,25480.3,-0.403389], Tmin=(4681,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), comment=\"\"\"Thermo library: KlippensteinH2O2\"\"\"), conformer=Conformer(E0=(211.792,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(2.424e+10,'s^-1'), n=0.914, Ea=(34.551,'kcal/mol'), T0=(1,'K'), comment=\"\"\"Matched reaction 78 C9H11-11 <=> C9H10-7 + H in R_Addition_MultipleBond/training\"\"\"), pairs=[(Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=2, label=\"CC=Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.742937,0.0543143,1.95448e-05,-5.98574e-08,2.53336e-11,11068.7,25.7029], Tmin=(100,'K'), Tmax=(1005.86,'K')), NASAPolynomial(coeffs=[15.4891,0.0363121,-1.42119e-05,2.68206e-09,-1.93064e-13,6046.35,-55.7442], Tmin=(1005.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(90.9289,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + other(R) + group(Cb-(Cds-Cds)) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCbH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(90.9289,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CC=Cc1ccccc1\"), Molecule(SMILES=\"CC=CC1C=CC=CC=1\")], molecularWeight=(118.176,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=3, label=\"[H]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,1.80964e-12,-2.29325e-15,9.44342e-19,-1.19532e-22,25472.7,-0.454534], Tmin=(100,'K'), Tmax=(4681,'K')), NASAPolynomial(coeffs=[2.49199,6.74572e-06,-2.12911e-09,2.98597e-13,-1.57e-17,25480.3,-0.403389], Tmin=(4681,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), comment=\"\"\"Thermo library: KlippensteinH2O2\"\"\"), conformer=Conformer(E0=(211.792,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = R_Addition_MultipleBond\n",
      "\n",
      "Reactants\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Products\n",
      "Label: CC=Cc1ccccc1\n",
      "SMILES: CC=Cc1ccccc1\n",
      "Label: [H]\n",
      "SMILES: [H]\n",
      "\n",
      "! Template reaction: R_Addition_MultipleBond\n",
      "! Flux pairs: i1(1), C9H10(2); i1(1), H(3); \n",
      "! Matched reaction 78 C9H11-11 <=> C9H10-7 + H in R_Addition_MultipleBond/training\n",
      "i1(1)=C9H10(2)+H(3)                                 2.424e+10 0.914     34.551   \n",
      "\n",
      "\n",
      "Heat of Reaction = 32.56 kcal/mol\n",
      "Forward kinetics at 623.0 K: 6.58E+00\n",
      "Reverse kinetics at 623.0 K: 2.17E+06\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": 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89YsGLHuh0+lff/01JgphGG5ra3N1ddVMmFMoFLdu3Vq2bBmGnqBQKMrLyz09PWEYfmqW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\n",
      "text/plain": [
       "Reaction(index=2, reactants=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=3, label=\"[H]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,1.80964e-12,-2.29325e-15,9.44342e-19,-1.19532e-22,25472.7,-0.454534], Tmin=(100,'K'), Tmax=(4681,'K')), NASAPolynomial(coeffs=[2.49199,6.74572e-06,-2.12911e-09,2.98597e-13,-1.57e-17,25480.3,-0.403389], Tmin=(4681,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), comment=\"\"\"Thermo library: KlippensteinH2O2\"\"\"), conformer=Conformer(E0=(211.792,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=4, label=\"C=CCc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.1519,0.0399344,6.53641e-05,-1.09403e-07,4.33249e-11,13892.1,23.5662], Tmin=(100,'K'), Tmax=(979.11,'K')), NASAPolynomial(coeffs=[16.0996,0.034971,-1.2982e-05,2.46446e-09,-1.81527e-13,8275.88,-61.9651], Tmin=(979.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(114.485,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CbHH) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cds-CdsHH) + other(R) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(114.485,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C=CCc1ccccc1\"), Molecule(SMILES=\"C=CCC1C=CC=CC=1\")], molecularWeight=(118.176,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(4.935e+11,'s^-1'), n=0.894, Ea=(35.284,'kcal/mol'), T0=(1,'K'), comment=\"\"\"Matched reaction 77 C9H11-10 <=> C9H10-6 + H in R_Addition_MultipleBond/training\n",
       "Ea raised from 146.0 to 147.6 kJ/mol to match endothermicity of reaction.\"\"\"), pairs=[(Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=4, label=\"C=CCc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.1519,0.0399344,6.53641e-05,-1.09403e-07,4.33249e-11,13892.1,23.5662], Tmin=(100,'K'), Tmax=(979.11,'K')), NASAPolynomial(coeffs=[16.0996,0.034971,-1.2982e-05,2.46446e-09,-1.81527e-13,8275.88,-61.9651], Tmin=(979.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(114.485,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)CbHH) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cds-CdsHH) + other(R) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(114.485,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C=CCc1ccccc1\"), Molecule(SMILES=\"C=CCC1C=CC=CC=1\")], molecularWeight=(118.176,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=3, label=\"[H]\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,1.80964e-12,-2.29325e-15,9.44342e-19,-1.19532e-22,25472.7,-0.454534], Tmin=(100,'K'), Tmax=(4681,'K')), NASAPolynomial(coeffs=[2.49199,6.74572e-06,-2.12911e-09,2.98597e-13,-1.57e-17,25480.3,-0.403389], Tmin=(4681,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), comment=\"\"\"Thermo library: KlippensteinH2O2\"\"\"), conformer=Conformer(E0=(211.792,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[H]\")], molecularWeight=(1.00794,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = R_Addition_MultipleBond\n",
      "\n",
      "Reactants\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Products\n",
      "Label: [H]\n",
      "SMILES: [H]\n",
      "Label: C=CCc1ccccc1\n",
      "SMILES: C=CCc1ccccc1\n",
      "\n",
      "! Template reaction: R_Addition_MultipleBond\n",
      "! Flux pairs: i1(1), C9H10(4); i1(1), H(3); \n",
      "! Matched reaction 77 C9H11-10 <=> C9H10-6 + H in R_Addition_MultipleBond/training\n",
      "! Ea raised from 146.0 to 147.6 kJ/mol to match endothermicity of reaction.\n",
      "i1(1)=H(3)+C9H10(4)                                 4.935e+11 0.894     35.284   \n",
      "\n",
      "\n",
      "Heat of Reaction = 37.43 kcal/mol\n",
      "Forward kinetics at 623.0 K: 6.52E+01\n",
      "Reverse kinetics at 623.0 K: 1.98E+10\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": 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fLy8vOBwOhUKDgoLy8/Orq6t9fX3BkaOpqSkUCuVzpeZgbGwMCoXK7m0rKysbGBgIDAxE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\nQmCC\n",
      "text/plain": [
       "Reaction(index=3, reactants=[Species(index=5, label=\"C=CC\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.31912,0.00817958,3.34736e-05,-4.36194e-08,1.58214e-11,749.325,9.54025], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.27621e-14,-487.137,-4.54466], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.9763,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment=\"\"\"Thermo library: DFT_QCI_thermo\"\"\"), conformer=Conformer(E0=(5.9763,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=6, label=\"[c]1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.87655,0.0626806,-4.87402e-05,1.41122e-08,5.18518e-13,39926.9,45.9964], Tmin=(298,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[1.38016,0.0404032,-2.42251e-05,6.88723e-09,-7.50961e-13,38697.4,15.5221], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(298,'K'), Tmax=(3000,'K'), E0=(326.78,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(257.749,'J/(mol*K)'), comment=\"\"\"Thermo library: Narayanaswamy\"\"\"), conformer=Conformer(E0=(326.78,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[c]1ccccc1\"), Molecule(SMILES=\"[C]1=CC=CC=C1\"), Molecule(SMILES=\"C1=C[CH]C=CC=1\")], molecularWeight=(77.1039,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(214.5,'cm^3/(mol*s)'), n=3.05, Ea=(0.83,'kcal/mol'), T0=(1,'K'), comment=\"\"\"Matched reaction 73 propene_1 + C6H5 <=> C9H11-6 in R_Addition_MultipleBond/training\"\"\"), pairs=[(Species(index=5, label=\"C=CC\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.31912,0.00817958,3.34736e-05,-4.36194e-08,1.58214e-11,749.325,9.54025], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.27621e-14,-487.137,-4.54466], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.9763,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment=\"\"\"Thermo library: DFT_QCI_thermo\"\"\"), conformer=Conformer(E0=(5.9763,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C=CC\")], molecularWeight=(42.0797,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=6, label=\"[c]1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.87655,0.0626806,-4.87402e-05,1.41122e-08,5.18518e-13,39926.9,45.9964], Tmin=(298,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[1.38016,0.0404032,-2.42251e-05,6.88723e-09,-7.50961e-13,38697.4,15.5221], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(298,'K'), Tmax=(3000,'K'), E0=(326.78,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(257.749,'J/(mol*K)'), comment=\"\"\"Thermo library: Narayanaswamy\"\"\"), conformer=Conformer(E0=(326.78,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[c]1ccccc1\"), Molecule(SMILES=\"[C]1=CC=CC=C1\"), Molecule(SMILES=\"C1=C[CH]C=CC=1\")], molecularWeight=(77.1039,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = R_Addition_MultipleBond\n",
      "\n",
      "Reactants\n",
      "Label: C=CC\n",
      "SMILES: C=CC\n",
      "\n",
      "Label: [c]1ccccc1\n",
      "SMILES: [c]1ccccc1\n",
      "\n",
      "Products\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "! Template reaction: R_Addition_MultipleBond\n",
      "! Flux pairs: C3H6(5), i1(1); C6H5(6), i1(1); \n",
      "! Matched reaction 73 propene_1 + C6H5 <=> C9H11-6 in R_Addition_MultipleBond/training\n",
      "C3H6(5)+C6H5(6)=i1(1)                               2.145e+02 3.050     0.830    \n",
      "\n",
      "\n",
      "Heat of Reaction = -37.57 kcal/mol\n",
      "Forward kinetics at 623.0 K: 3.66E+04\n",
      "Reverse kinetics at 623.0 K: 3.03E-01\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": 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erIAGBQVh0mHwU0Mmk4uKipB/6hsiIiLk23yiXL+6ujojI6Pev7iqqqrY2Fh/f38jIyMQ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\nAElFTkSuQmCC\n",
      "text/plain": [
       "Reaction(index=4, reactants=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=7, label=\"CC[CH]c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.373114,0.0635813,3.73085e-06,-4.67424e-08,2.14667e-11,15138.6,25.3807], Tmin=(100,'K'), Tmax=(999.765,'K')), NASAPolynomial(coeffs=[15.8796,0.0386931,-1.46699e-05,2.69755e-09,-1.90868e-13,10181.3,-58.7117], Tmin=(999.765,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(124.665,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(Benzyl_S)\"\"\"), conformer=Conformer(E0=(124.665,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CC[CH]c1ccccc1\"), Molecule(SMILES=\"CCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCC=C1C=C[CH]C=C1\"), Molecule(SMILES=\"CC[CH]C1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(1.148e+11,'s^-1'), n=0.537, Ea=(37.159,'kcal/mol'), T0=(1,'K'), comment=\"\"\"Matched reaction 36 C9H11-5 <=> C9H11-6 in intra_H_migration/training\n",
       "Kinetics were estimated in this direction instead of the reverse because:\n",
       "Both directions matched the same entry in intra_H_migration, but this direction is exergonic.\n",
       "dHrxn(298 K) = -52.51 kJ/mol, dGrxn(298 K) = -39.83 kJ/mol\"\"\"), degeneracy=2, pairs=[(Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=7, label=\"CC[CH]c1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.373114,0.0635813,3.73085e-06,-4.67424e-08,2.14667e-11,15138.6,25.3807], Tmin=(100,'K'), Tmax=(999.765,'K')), NASAPolynomial(coeffs=[15.8796,0.0386931,-1.46699e-05,2.69755e-09,-1.90868e-13,10181.3,-58.7117], Tmin=(999.765,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(124.665,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(Benzyl_S)\"\"\"), conformer=Conformer(E0=(124.665,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CC[CH]c1ccccc1\"), Molecule(SMILES=\"CCC=C1[CH]C=CC=C1\"), Molecule(SMILES=\"CCC=C1C=C[CH]C=C1\"), Molecule(SMILES=\"CC[CH]C1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = intra_H_migration\n",
      "\n",
      "Reactants\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Products\n",
      "Label: CC[CH]c1ccccc1\n",
      "SMILES: CC[CH]c1ccccc1\n",
      "\n",
      "! Template reaction: intra_H_migration\n",
      "! Flux pairs: i1(1), C9H11(7); \n",
      "! Matched reaction 36 C9H11-5 <=> C9H11-6 in intra_H_migration/training\n",
      "! Kinetics were estimated in this direction instead of the reverse because:\n",
      "! Both directions matched the same entry in intra_H_migration, but this direction is exergonic.\n",
      "! dHrxn(298 K) = -52.51 kJ/mol, dGrxn(298 K) = -39.83 kJ/mol\n",
      "i1(1)=C9H11(7)                                      1.148e+11 0.537     37.159   \n",
      "\n",
      "\n",
      "Heat of Reaction = -11.65 kcal/mol\n",
      "Forward kinetics at 623.0 K: 3.35E-01\n",
      "Reverse kinetics at 623.0 K: 1.65E-03\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": 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      "text/plain": [
       "Reaction(index=5, reactants=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=8, label=\"[CH2]CCc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.63563,0.0555042,2.41377e-05,-6.57951e-08,2.73638e-11,22922.7,29.7975], Tmin=(100,'K'), Tmax=(1009.8,'K')), NASAPolynomial(coeffs=[15.911,0.0385149,-1.52707e-05,2.90043e-09,-2.09358e-13,17618.9,-55.0329], Tmin=(1009.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(189.449,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJ)\"\"\"), conformer=Conformer(E0=(189.449,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH2]CCc1ccccc1\"), Molecule(SMILES=\"[CH2]CCC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(1.312e+11,'s^-1'), n=0.608, Ea=(39.998,'kcal/mol'), T0=(1,'K'), comment=\"\"\"Matched reaction 35 C9H11-3 <=> C9H11-4 in intra_H_migration/training\n",
       "Kinetics were estimated in this direction instead of the reverse because:\n",
       "Both directions matched the same entry in intra_H_migration, but this direction is exergonic.\n",
       "dHrxn(298 K) = 11.09 kJ/mol, dGrxn(298 K) = 13.22 kJ/mol\"\"\"), degeneracy=3, pairs=[(Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=8, label=\"[CH2]CCc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.63563,0.0555042,2.41377e-05,-6.57951e-08,2.73638e-11,22922.7,29.7975], Tmin=(100,'K'), Tmax=(1009.8,'K')), NASAPolynomial(coeffs=[15.911,0.0385149,-1.52707e-05,2.90043e-09,-2.09358e-13,17618.9,-55.0329], Tmin=(1009.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(189.449,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJ)\"\"\"), conformer=Conformer(E0=(189.449,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"[CH2]CCc1ccccc1\"), Molecule(SMILES=\"[CH2]CCC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = intra_H_migration\n",
      "\n",
      "Reactants\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Products\n",
      "Label: [CH2]CCc1ccccc1\n",
      "SMILES: [CH2]CCc1ccccc1\n",
      "\n",
      "! Template reaction: intra_H_migration\n",
      "! Flux pairs: i1(1), C9H11(8); \n",
      "! Matched reaction 35 C9H11-3 <=> C9H11-4 in intra_H_migration/training\n",
      "! Kinetics were estimated in this direction instead of the reverse because:\n",
      "! Both directions matched the same entry in intra_H_migration, but this direction is exergonic.\n",
      "! dHrxn(298 K) = 11.09 kJ/mol, dGrxn(298 K) = 13.22 kJ/mol\n",
      "i1(1)=C9H11(8)                                      1.312e+11 0.608     39.998   \n",
      "\n",
      "\n",
      "Heat of Reaction = 3.09 kcal/mol\n",
      "Forward kinetics at 623.0 K: 6.11E-02\n",
      "Reverse kinetics at 623.0 K: 1.07E+00\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAPMAAAAyCAIAAAAGIHp5AAAABmJLR0QA/wD/AP+gvaeTAAAUtUlE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\nu8nhXDMyAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Reaction(index=6, reactants=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=9, label=\"CCCc1[c]cccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.548241,0.058419,1.51708e-05,-5.77856e-08,2.51145e-11,28872,28.7846], Tmin=(100,'K'), Tmax=(1000.73,'K')), NASAPolynomial(coeffs=[16.1013,0.0371544,-1.4265e-05,2.66743e-09,-1.91248e-13,23711.1,-56.4943], Tmin=(1000.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(238.894,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(CbJ)\"\"\"), conformer=Conformer(E0=(238.894,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCc1[c]cccc1\"), Molecule(SMILES=\"CCCC1=[C]C=CC=C1\"), Molecule(SMILES=\"CCCC1[C]=CC=CC=1\"), Molecule(SMILES=\"CCCC1=C=CC=C[CH]1\"), Molecule(SMILES=\"CCCC1=C=C[CH]C=C1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(0.003481,'s^-1'), n=4.357, Ea=(21.411,'kcal/mol'), T0=(1,'K'), comment=\"\"\"Matched reaction 37 C9H11-7 <=> C9H11-8 in intra_H_migration/training\n",
       "Kinetics were estimated in this direction instead of the reverse because:\n",
       "Both directions matched the same entry in intra_H_migration, but this direction is exergonic.\n",
       "dHrxn(298 K) = 60.88 kJ/mol, dGrxn(298 K) = 65.43 kJ/mol\"\"\"), degeneracy=2, pairs=[(Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=9, label=\"CCCc1[c]cccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.548241,0.058419,1.51708e-05,-5.77856e-08,2.51145e-11,28872,28.7846], Tmin=(100,'K'), Tmax=(1000.73,'K')), NASAPolynomial(coeffs=[16.1013,0.0371544,-1.4265e-05,2.66743e-09,-1.91248e-13,23711.1,-56.4943], Tmin=(1000.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(238.894,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(CbJ)\"\"\"), conformer=Conformer(E0=(238.894,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCc1[c]cccc1\"), Molecule(SMILES=\"CCCC1=[C]C=CC=C1\"), Molecule(SMILES=\"CCCC1[C]=CC=CC=1\"), Molecule(SMILES=\"CCCC1=C=CC=C[CH]1\"), Molecule(SMILES=\"CCCC1=C=C[CH]C=C1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = intra_H_migration\n",
      "\n",
      "Reactants\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Products\n",
      "Label: CCCc1[c]cccc1\n",
      "SMILES: CCCc1[c]cccc1\n",
      "\n",
      "! Template reaction: intra_H_migration\n",
      "! Flux pairs: i1(1), C9H11(9); \n",
      "! Matched reaction 37 C9H11-7 <=> C9H11-8 in intra_H_migration/training\n",
      "! Kinetics were estimated in this direction instead of the reverse because:\n",
      "! Both directions matched the same entry in intra_H_migration, but this direction is exergonic.\n",
      "! dHrxn(298 K) = 60.88 kJ/mol, dGrxn(298 K) = 65.43 kJ/mol\n",
      "i1(1)=C9H11(9)                                      3.481e-03 4.357     21.411   \n",
      "\n",
      "\n",
      "Heat of Reaction = 15.01 kcal/mol\n",
      "Forward kinetics at 623.0 K: 1.61E+02\n",
      "Reverse kinetics at 623.0 K: 1.10E+08\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": 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urhr59/b2/vDDD+PPchkPQFD61KlToaGh4w96q3jyeLy1a9cWFBSoiBKJ5NKlS8HBwcPk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\n",
      "text/plain": [
       "Reaction(index=7, reactants=[Species(index=10, label=\"CCCc1c[c]ccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.548241,0.058419,1.51708e-05,-5.77856e-08,2.51145e-11,28872,28.7846], Tmin=(100,'K'), Tmax=(1000.73,'K')), NASAPolynomial(coeffs=[16.1013,0.0371544,-1.4265e-05,2.66743e-09,-1.91248e-13,23711.1,-56.4943], Tmin=(1000.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(238.894,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(CbJ)\"\"\"), conformer=Conformer(E0=(238.894,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCc1c[c]ccc1\"), Molecule(SMILES=\"CCCC1C=CC=[C]C=1\"), Molecule(SMILES=\"CCCC1C=[C]C=CC=1\"), Molecule(SMILES=\"CCCC1C=C=C[CH]C=1\"), Molecule(SMILES=\"CCC[C]1C=C=CC=C1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(18494,'s^-1'), n=1.9413, Ea=(37.9044,'kJ/mol'), T0=(1,'K'), comment=\"\"\"Average of [Average of [Average of [Average of [Average of [R5H_CCCC_O;O_rad_out;Cs_H_out_H/NonDeC] + Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]] + Average of [Average of [R5H_SSSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_H/NonDeC] + R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_H/NonDeC] + Average of [R5H_CCCC_O;O_rad_out;Cs_H_out_H/NonDeC + R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_H/NonDeC] + Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]] + Average of [Average of [R5H_CCCC_O;O_rad_out;Cs_H_out_H/NonDeC + R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_H/NonDeC]] + Average of [Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]] + Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]]] + Average of [Average of [Average of [R5H_CCCC_O;O_rad_out;Cs_H_out_H/NonDeC + R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_H/NonDeC]]] + Average of [Average of [Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]] + Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]] + Average of [Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]] + Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]]]] + Average of [Average of [Average of [Average of [R5H_CCCC_O;O_rad_out;Cs_H_out_H/NonDeC + R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_H/NonDeC]]]] + Average of [Average of [Average of [Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]] + Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]] + Average of [Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]] + Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]]] + Average of [Average of [Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]] + Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]] + Average of [Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]]]]]\n",
       "Estimated using template [R5H;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5H;Cb_rad_out;Cs_H_out_H/NonDeC]\n",
       "Multiplied by reaction path degeneracy 4\n",
       "Kinetics were estimated in this direction instead of the reverse because:\n",
       "Both directions are estimates, but this direction is exergonic.\n",
       "dHrxn(298 K) = -60.88 kJ/mol, dGrxn(298 K) = -65.43 kJ/mol\"\"\"), degeneracy=4, pairs=[(Species(index=10, label=\"CCCc1c[c]ccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.548241,0.058419,1.51708e-05,-5.77856e-08,2.51145e-11,28872,28.7846], Tmin=(100,'K'), Tmax=(1000.73,'K')), NASAPolynomial(coeffs=[16.1013,0.0371544,-1.4265e-05,2.66743e-09,-1.91248e-13,23711.1,-56.4943], Tmin=(1000.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(238.894,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(CbJ)\"\"\"), conformer=Conformer(E0=(238.894,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCc1c[c]ccc1\"), Molecule(SMILES=\"CCCC1C=CC=[C]C=1\"), Molecule(SMILES=\"CCCC1C=[C]C=CC=1\"), Molecule(SMILES=\"CCCC1C=C=C[CH]C=1\"), Molecule(SMILES=\"CCC[C]1C=C=CC=C1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = intra_H_migration\n",
      "\n",
      "Reactants\n",
      "Label: CCCc1c[c]ccc1\n",
      "SMILES: CCCc1c[c]ccc1\n",
      "\n",
      "Products\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "! Template reaction: intra_H_migration\n",
      "! Flux pairs: C9H11(10), i1(1); \n",
      "! Average of [Average of [Average of [Average of [Average of [R5H_CCCC_O;O_rad_out;Cs_H_out_H/NonDeC] + Average of [Average of [Average of\n",
      "! [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]] + Average of [Average of [R5H_SSSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_H/NonDeC] +\n",
      "! R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_H/NonDeC] + Average of [R5H_CCCC_O;O_rad_out;Cs_H_out_H/NonDeC + R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_H/NonDeC] +\n",
      "! Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of\n",
      "! [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]] + Average of\n",
      "! [Average of [R5H_CCCC_O;O_rad_out;Cs_H_out_H/NonDeC + R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_H/NonDeC]] + Average of [Average of [Average of [Average of\n",
      "! [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] +\n",
      "! Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]] + Average of [Average of [Average of\n",
      "! [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of\n",
      "! [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]]] + Average of [Average of [Average of [R5H_CCCC_O;O_rad_out;Cs_H_out_H/NonDeC\n",
      "! + R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_H/NonDeC]]] + Average of [Average of [Average of [Average of [Average of\n",
      "! [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] +\n",
      "! Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]] + Average of [Average of [Average of\n",
      "! [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of\n",
      "! [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]] + Average of [Average of [Average of [Average of\n",
      "! [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of\n",
      "! [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]] + Average of [Average of [Average of\n",
      "! [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]]]] + Average of [Average of [Average of [Average of\n",
      "! [R5H_CCCC_O;O_rad_out;Cs_H_out_H/NonDeC + R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_H/NonDeC]]]] + Average of [Average of [Average of [Average of [Average of\n",
      "! [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of\n",
      "! [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]] + Average of\n",
      "! [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of\n",
      "! [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]] +\n",
      "! Average of [Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of\n",
      "! [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] + Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]] +\n",
      "! Average of [Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]]] + Average of [Average of [Average of [Average of\n",
      "! [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] + Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]] +\n",
      "! Average of [Average of [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]] + Average of [Average of [Average of\n",
      "! [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]] + Average of [Average of [Average of [Average of\n",
      "! [R5H_SSSS_CsCsCsSCs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]]]]]]]\n",
      "! Estimated using template [R5H;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5H;Cb_rad_out;Cs_H_out_H/NonDeC]\n",
      "! Multiplied by reaction path degeneracy 4\n",
      "! Kinetics were estimated in this direction instead of the reverse because:\n",
      "! Both directions are estimates, but this direction is exergonic.\n",
      "! dHrxn(298 K) = -60.88 kJ/mol, dGrxn(298 K) = -65.43 kJ/mol\n",
      "C9H11(10)=i1(1)                                     1.849e+04 1.941     9.059    \n",
      "\n",
      "\n",
      "Heat of Reaction = -15.01 kcal/mol\n",
      "Forward kinetics at 623.0 K: 3.27E+06\n",
      "Reverse kinetics at 623.0 K: 4.80E+00\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAPgAAAAuCAIAAACK1ENuAAAABmJLR0QA/wD/AP+gvaeTAAAVj0lE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\nSUVORK5CYII=\n",
      "text/plain": [
       "Reaction(index=8, reactants=[Species(index=11, label=\"CCCc1cc[c]cc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.548241,0.058419,1.51708e-05,-5.77856e-08,2.51145e-11,28872,28.7846], Tmin=(100,'K'), Tmax=(1000.73,'K')), NASAPolynomial(coeffs=[16.1013,0.0371544,-1.4265e-05,2.66743e-09,-1.91248e-13,23711.1,-56.4943], Tmin=(1000.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(238.894,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(CbJ)\"\"\"), conformer=Conformer(E0=(238.894,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCc1cc[c]cc1\"), Molecule(SMILES=\"CCCC1C=C[C]=CC=1\"), Molecule(SMILES=\"CCCC1[CH]C=C=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(6.48e+06,'s^-1'), n=1.22, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), comment=\"\"\"Average of [Average of [Average of [Average of [Average of [R6H_SSSSS_OO;O_rad_out;Cs_H_out_H/NonDeC] + Average of [R6H_SSSSS_OO;O_rad_out;Cs_H_out_H/NonDeC]] + Average of [Average of [R6H_SSSSS_OO;O_rad_out;Cs_H_out_H/NonDeC]]] + Average of [Average of [Average of [R6H_SSSSS_OO;O_rad_out;Cs_H_out_H/NonDeC]]]] + Average of [Average of [Average of [Average of [R6H_SSSSS_OO;O_rad_out;Cs_H_out_H/NonDeC]]]]]\n",
       "Estimated using template [R6H;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R6H;Cb_rad_out;Cs_H_out_H/NonDeC]\n",
       "Multiplied by reaction path degeneracy 4\n",
       "Kinetics were estimated in this direction instead of the reverse because:\n",
       "Both directions are estimates, but this direction is exergonic.\n",
       "dHrxn(298 K) = -60.88 kJ/mol, dGrxn(298 K) = -65.43 kJ/mol\"\"\"), degeneracy=2, pairs=[(Species(index=11, label=\"CCCc1cc[c]cc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.548241,0.058419,1.51708e-05,-5.77856e-08,2.51145e-11,28872,28.7846], Tmin=(100,'K'), Tmax=(1000.73,'K')), NASAPolynomial(coeffs=[16.1013,0.0371544,-1.4265e-05,2.66743e-09,-1.91248e-13,23711.1,-56.4943], Tmin=(1000.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(238.894,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(CbJ)\"\"\"), conformer=Conformer(E0=(238.894,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCc1cc[c]cc1\"), Molecule(SMILES=\"CCCC1C=C[C]=CC=1\"), Molecule(SMILES=\"CCCC1[CH]C=C=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = intra_H_migration\n",
      "\n",
      "Reactants\n",
      "Label: CCCc1cc[c]cc1\n",
      "SMILES: CCCc1cc[c]cc1\n",
      "\n",
      "Products\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "! Template reaction: intra_H_migration\n",
      "! Flux pairs: C9H11(11), i1(1); \n",
      "! Average of [Average of [Average of [Average of [Average of [R6H_SSSSS_OO;O_rad_out;Cs_H_out_H/NonDeC] + Average of\n",
      "! [R6H_SSSSS_OO;O_rad_out;Cs_H_out_H/NonDeC]] + Average of [Average of [R6H_SSSSS_OO;O_rad_out;Cs_H_out_H/NonDeC]]] + Average of [Average of [Average of\n",
      "! [R6H_SSSSS_OO;O_rad_out;Cs_H_out_H/NonDeC]]]] + Average of [Average of [Average of [Average of [R6H_SSSSS_OO;O_rad_out;Cs_H_out_H/NonDeC]]]]]\n",
      "! Estimated using template [R6H;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R6H;Cb_rad_out;Cs_H_out_H/NonDeC]\n",
      "! Multiplied by reaction path degeneracy 4\n",
      "! Kinetics were estimated in this direction instead of the reverse because:\n",
      "! Both directions are estimates, but this direction is exergonic.\n",
      "! dHrxn(298 K) = -60.88 kJ/mol, dGrxn(298 K) = -65.43 kJ/mol\n",
      "C9H11(11)=i1(1)                                     6.480e+06 1.220     16.600   \n",
      "\n",
      "\n",
      "Heat of Reaction = -15.01 kcal/mol\n",
      "Forward kinetics at 623.0 K: 2.50E+04\n",
      "Reverse kinetics at 623.0 K: 3.67E-02\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": 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Mc+fOKdnUHUt/f/+1a9dSU1ODgoL8/f3z8/MFAsH69evz8vKKi4v37dt37949eWc9Pb2Q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\n2hDsVwYAAAAASUVORK5CYII=\n",
      "text/plain": [
       "Reaction(index=9, reactants=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=12, label=\"CC1CC12[CH]C=CC=C2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.13456,0.0361122,9.1249e-05,-1.41024e-07,5.54311e-11,30358.9,21.4199], Tmin=(100,'K'), Tmax=(967.705,'K')), NASAPolynomial(coeffs=[17.4745,0.0358496,-1.26294e-05,2.38338e-09,-1.7751e-13,24046.3,-73.1506], Tmin=(967.705,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(251.359,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + polycyclic(s1_3_6_diene_1_4) + radical(C=CCJC=C)\"\"\"), conformer=Conformer(E0=(251.359,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CC1CC12C=C[CH]C=C2\"), Molecule(SMILES=\"CC1CC12[CH]C=CC=C2\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(4.07693e+14,'s^-1'), n=-0.537569, Ea=(90.4981,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment=\"\"\"Average of [Average of [R4_S_D;doublebond_intra_2H_secDe;radadd_intra_csHNd from training reaction 2]]\n",
       "Estimated using template [R4_S_D;doublebond_intra;radadd_intra_csHNd] for rate rule [R4_S_D;doublebond_intra_HDe_secDe;radadd_intra_csHNd]\"\"\"), pairs=[(Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=12, label=\"CC1CC12[CH]C=CC=C2\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.13456,0.0361122,9.1249e-05,-1.41024e-07,5.54311e-11,30358.9,21.4199], Tmin=(100,'K'), Tmax=(967.705,'K')), NASAPolynomial(coeffs=[17.4745,0.0358496,-1.26294e-05,2.38338e-09,-1.7751e-13,24046.3,-73.1506], Tmin=(967.705,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(251.359,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + polycyclic(s1_3_6_diene_1_4) + radical(C=CCJC=C)\"\"\"), conformer=Conformer(E0=(251.359,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CC1CC12C=C[CH]C=C2\"), Molecule(SMILES=\"CC1CC12[CH]C=CC=C2\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = Intra_R_Add_Exocyclic\n",
      "\n",
      "Reactants\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Products\n",
      "Label: CC1CC12[CH]C=CC=C2\n",
      "SMILES: CC1CC12C=C[CH]C=C2\n",
      "\n",
      "! Template reaction: Intra_R_Add_Exocyclic\n",
      "! Flux pairs: i1(1), C9H11(12); \n",
      "! Average of [Average of [R4_S_D;doublebond_intra_2H_secDe;radadd_intra_csHNd from training reaction 2]]\n",
      "! Estimated using template [R4_S_D;doublebond_intra;radadd_intra_csHNd] for rate rule [R4_S_D;doublebond_intra_HDe_secDe;radadd_intra_csHNd]\n",
      "i1(1)=C9H11(12)                                     4.077e+14 -0.538    21.630   \n",
      "\n",
      "\n",
      "Heat of Reaction = 17.17 kcal/mol\n",
      "Forward kinetics at 623.0 K: 3.32E+05\n",
      "Reverse kinetics at 623.0 K: 5.19E+15\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": 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TcTgcWsZRB1kUeuHCBXt7+yNHjkxSNb4MtVpdXV2dlJREIBDMzMw+/vjjq1evCgQCCIK6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\n",
      "text/plain": [
       "Reaction(index=10, reactants=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=13, label=\"CC1CC2=CC=C[CH]C21\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.34927,0.0343687,8.49496e-05,-1.26527e-07,4.82515e-11,35810,20.7826], Tmin=(100,'K'), Tmax=(985.052,'K')), NASAPolynomial(coeffs=[14.4917,0.0406701,-1.55072e-05,2.95419e-09,-2.16537e-13,30325.9,-57.1183], Tmin=(985.052,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(296.771,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + polycyclic(s2_4_6_diene_1_3) + radical(Allyl_T)\"\"\"), conformer=Conformer(E0=(296.771,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CC1C[C]2C=CC=CC21\"), Molecule(SMILES=\"CC1CC2=C[CH]C=CC21\"), Molecule(SMILES=\"CC1CC2=CC=C[CH]C21\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(6.19e+11,'s^-1'), n=0.21, Ea=(118.122,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment=\"\"\"Exact match found for rate rule [R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd]\n",
       "Ea raised from 115.8 to 118.1 kJ/mol to match endothermicity of reaction.\"\"\"), pairs=[(Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=13, label=\"CC1CC2=CC=C[CH]C21\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.34927,0.0343687,8.49496e-05,-1.26527e-07,4.82515e-11,35810,20.7826], Tmin=(100,'K'), Tmax=(985.052,'K')), NASAPolynomial(coeffs=[14.4917,0.0406701,-1.55072e-05,2.95419e-09,-2.16537e-13,30325.9,-57.1183], Tmin=(985.052,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(296.771,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + polycyclic(s2_4_6_diene_1_3) + radical(Allyl_T)\"\"\"), conformer=Conformer(E0=(296.771,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CC1C[C]2C=CC=CC21\"), Molecule(SMILES=\"CC1CC2=C[CH]C=CC21\"), Molecule(SMILES=\"CC1CC2=CC=C[CH]C21\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = Intra_R_Add_Exocyclic\n",
      "\n",
      "Reactants\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Products\n",
      "Label: CC1CC2=CC=C[CH]C21\n",
      "SMILES: CC1C[C]2C=CC=CC21\n",
      "\n",
      "! Template reaction: Intra_R_Add_Exocyclic\n",
      "! Flux pairs: i1(1), C9H11(13); \n",
      "! Exact match found for rate rule [R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd]\n",
      "! Ea raised from 115.8 to 118.1 kJ/mol to match endothermicity of reaction.\n",
      "i1(1)=C9H11(13)                                     6.190e+11 0.210     28.232   \n",
      "\n",
      "\n",
      "Heat of Reaction = 27.41 kcal/mol\n",
      "Forward kinetics at 623.0 K: 2.98E+02\n",
      "Reverse kinetics at 623.0 K: 3.56E+16\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": 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oGUcdZFHo+fPn7e3tDx8+PEnV+DLUanVNTU1SUhKRSDQ3N//oo4+uXLkiEAggCOru7nZz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\n",
      "text/plain": [
       "Reaction(index=11, reactants=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=13, label=\"CC1CC2=CC=C[CH]C21\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.34927,0.0343687,8.49496e-05,-1.26527e-07,4.82515e-11,35810,20.7826], Tmin=(100,'K'), Tmax=(985.052,'K')), NASAPolynomial(coeffs=[14.4917,0.0406701,-1.55072e-05,2.95419e-09,-2.16537e-13,30325.9,-57.1183], Tmin=(985.052,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(296.771,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + polycyclic(s2_4_6_diene_1_3) + radical(Allyl_T)\"\"\"), conformer=Conformer(E0=(296.771,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CC1C[C]2C=CC=CC21\"), Molecule(SMILES=\"CC1CC2=C[CH]C=CC21\"), Molecule(SMILES=\"CC1CC2=CC=C[CH]C21\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(1.28e+12,'s^-1'), n=0.19, Ea=(126.357,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment=\"\"\"Estimated using template [R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd] for rate rule [R4_Cs_HH_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd]\n",
       "Multiplied by reaction path degeneracy 2\"\"\"), degeneracy=2, pairs=[(Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=13, label=\"CC1CC2=CC=C[CH]C21\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[1.34927,0.0343687,8.49496e-05,-1.26527e-07,4.82515e-11,35810,20.7826], Tmin=(100,'K'), Tmax=(985.052,'K')), NASAPolynomial(coeffs=[14.4917,0.0406701,-1.55072e-05,2.95419e-09,-2.16537e-13,30325.9,-57.1183], Tmin=(985.052,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(296.771,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + polycyclic(s2_4_6_diene_1_3) + radical(Allyl_T)\"\"\"), conformer=Conformer(E0=(296.771,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CC1C[C]2C=CC=CC21\"), Molecule(SMILES=\"CC1CC2=C[CH]C=CC21\"), Molecule(SMILES=\"CC1CC2=CC=C[CH]C21\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = Intra_R_Add_Endocyclic\n",
      "\n",
      "Reactants\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Products\n",
      "Label: CC1CC2=CC=C[CH]C21\n",
      "SMILES: CC1C[C]2C=CC=CC21\n",
      "\n",
      "! Template reaction: Intra_R_Add_Endocyclic\n",
      "! Flux pairs: i1(1), C9H11(13); \n",
      "! Estimated using template [R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd] for rate rule\n",
      "! [R4_Cs_HH_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd]\n",
      "! Multiplied by reaction path degeneracy 2\n",
      "i1(1)=C9H11(13)                                     1.280e+12 0.190     30.200   \n",
      "\n",
      "\n",
      "Heat of Reaction = 27.41 kcal/mol\n",
      "Forward kinetics at 623.0 K: 1.11E+02\n",
      "Reverse kinetics at 623.0 K: 1.32E+16\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": 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gEomUm5u7ZcsWISGhiQsXFxdftmyZjIxMcnIyKBEQEDAyMjp48OCtW7d+++23iasYC0wm\ns6qqKjIyct26dR4eHn19fVOjF4IgDodDIpEoFIqOjg4EQRUVFS0tLQ4ODoKCghMXLiUltXz5ckFB\nwaysLFAiJCRkZ2fn7Ox87do14HY+2i93dnbevXvX29tbT09PUVExNDRUQkLC2traysqqq6tr4o0e\nI1lZWZqammCrKJVKTU9Pd3V15aF8Nze3u3fvcpfMnz//1KlTz58/56GWEXA4nKamptu3b4NFezo6\nOjdu3JCWltbQ0Ni8eXNPT8/kqeaGwWCUlJQsWrRISkoKhuGenp7Xr187OTnxSr64uLi1tTX6zEMQ\nxM/Pv2jRon379qF36mcLi8Wqqan5448/tm3bpqWlhcViHzx4sGDBAhEREW9vbzKZPDXNGBgYqKur\nU1VVnT17NpvNbmtra29vt7Ky4pX8+fPnL1u2LCMjAy0REhJatmzZ+vXrCwsLeaXlbeh0ellZWVhY\nmIuLi6ampo2NTVpamqqqant7e2BgIPoJO9l0dnZ2dnYqKyt/88034O3LYrHApwlPUFVVlZeX57ak\nqKgoDoczMjKqqKiAIEjggyKQf0bLFBAQWLlypampqYeHh6amJh/ffz37iRMnzMzMpmz7MvcgxvPn\nz01MTN67c2ZcWFhYbN68ubOzk/t08vLy3N3deagF+We0zMLCQnFx8RUrVpiamh48eFBVVRWYt7+/\n/9SpUz/88MPUbF/mHsSg0+kEAsHAwIB7q+4EERERWb58+alTp7q7u9HTYTKZRCLxxx9/5JUWXoH8\nM1pmeXn5t99+u2LFChsbm5MnTyoqKoJr1NjYGBQUtGfPnqnZvtzb21tbW2tkZARBEJlMrq2t1dXV\n5d7vO0EkJSXV1dUTEhL6+vrQ06FQKGQyGX3ueALyz2iZRCJRTk7O3Nx88+bNFy5ckJWVBeYtKSm5\ncOHC0aNHR9++zCtaWlr6+vpMTEwgCGptbe3q6tLU1OTV5zgEQTIyMrKysmlpaQMDA+jpdHd38/Pz\nm5qaQu/zywiCvHr1Co/HZ2dnZ2VlzZo1y9LS0s7O7ty5c+8L7QwWSK9ZsyYtLW30kBw84fHjx3Fx\nceDvjIwMS0tL3soXFBTEYrE5OTnc21uTkpJiYmLe84tkD8wDJ+Sa9YckIwjCZDKLioqAeQsLC+fM\nmbNq1SpXV9ewsDDuyMUokpKS/v7+J06c2LJlS1xc3GTflzQaLTc3d+fOnRAEMRiMsrIycK/wCgwG\nIyYmpqOj8+rVqzVr1oBCOp2em5vr5ubGExWVlZXx8fH79+8fn60QBKFSqYWFhXg8Ho/HV1RUyMjI\n4HA4T0/PEZGLUZSUlH755Zdz584dOHAgLCyMOyrIZAD8MhhV6+/vb25uNjAw4KF8Pj4+KSkpBQWF\niooKMzMzUNjX11dbW/v+rslHPAK9vb0EAgE8AnV1dUpKSjgc7tChQyMiF6MsWbLEx8cnJCTkzJkz\nx44d42Ev4Z20tLT09PSgg8tUKpW3kdn5+PhkZGRmz55NJBKXLVuGKkVHtP/fL3NHLiYQCAsWLMBi\nsc7OziEhIWMMrnb27FkKhWJjY/PixQve9l5H8ObNGzqdjua/qK2tnfh4/NtoamrW1NRwKx0cHFyy\nZMk4RCH/jFxcXl6urKyMxWLd3d2joqLG8oUhKSl59OjRX3/9dfv27Xfu3Jm8+xJ8tcEwDOJQg4RD\njo6OvNUiKCioqKiIJtcZHh6ur69ns9mLFy/miXxRUdHq6moVFRVvb28fH5+xeGeEK3JxdnZ2Q0OD\nqqqqqampr6/v6JGLUZSVlX19fU+dOnXw4MGQkBAe9l5HQKPRmpubBQUFVVRUIAii0+l9fX1KSkq8\n1TJr1ixpaWkSiYQqbWpq4ufnH18EbYQrcnFOTk5nZ6empiYWiw0ICBg9cjHK0qVLPT09Q0JCgoOD\neTiZ9DYUCqW1tVVcXBwEpKVQKAwGQ05OjrdaZs+eLSYm1tHRgSptaWkRExMDPbP/jkJs27ZNTk5u\ny5YtdXV1Li4uBAKhsLAwNDTU2dl57BEvMRjMlStXtLW1HR0dGQwGb0+Dm6SkJBsbGwwGAw77+vom\nIyahtLQ0iD/3TqX/T7IHBoPBYGwioUgbDAaDwWBDidz/7+7udnFxUVVV9fLy6unpcXd3B9Gig4OD\nHRwcxjjsA1YynDt3TlJS0t3dnclkTvj83g3ot+JwOHCmHA6HQqHw/AOIn59fUlISHY0doXTiKCsr\nx8TEFBYWtra2Kikp+fj4dHZ2jlK/qqrK3t5eW1v7yJEjw8PDvr6+BAIhNTU1ICBgzZo1Y7y7MBjM\nokWL/P39h4aGDh06xGKxeHIubwP6rUZGRsBcw8PDdDqd519RQkJCYmJiAwMD71T6Dz70CGRlZVlZ\nWRkYGPz222+zZs0KCAgoKCh48uSJv7//ihUrxnh3YTAYIyMjb2/vmpqaCxcuDA8P8+Is3wHabwVn\nymQy2Ww2zzuaIiIiQkJCg4OD3Ep1dXWB0v/2lz09Pc+fPz/xoWEMBnP16tUtW7Y4OTklJibyZAb/\nbZKSkn766Sf0kMVi8WSedARCQkLcj1ZSUpKXl9c76llfQ5Bro3zESUhI/Prrr4qKihMcGsZgMHPn\nzj137py3t/euXbuioqImw7w0Gi0vL2/v3r1oCZvNFhD48DzER4HBYAQEBNCXN1C6Z8+e0X+Vl5c3\njtnd4eHhS5cu3b59+9KlS+/7uZyc3KlTpxQUFCY4NIzBYNTV1f/973+fOHHi8OHDZ86c4ckCiRGA\nFXK7du0ChwiCcDgcfn5+3mrBYDD8/PxsNptb6bsHMT70CGhoaISEhCxYsGCCLw8MBmNsbMxisS5f\nvnzx4sUDBw5MxoNPIpF6e3vRb0QYhmEY5rl5+fj4MBgMal6g1MHBARz+93kDEwg8gZ+fPzo6ev36\n9Zs3b46NjeX5I02lUgkEAnfYPQkJCbAYlrdQKBT0NgJKxzeKLSwszKuxPwwGM2/evIsXL+7Zs8fH\nxycsLIy35gWZL2pqarBYLKpx1qxZYB0rbxXRaDQwCIsq/eAotp6e3osXLz5KUVpa2unTpzEYzJEj\nR0aZVJSQkBjfCNXbYDCYxYsX+/v7Hz9+PDAw8MSJE7x9pNlsdmdnZ0dHx9KlS0EJPz+/sLAwWAzL\nQzgcDpPJBJ0JVCk6GPpRSEtL82q+mo+Pb8WKFSwWKzw8XEREZN++fbw17/DwcEtLC4PBQIfUBAUF\nufsQPFTE4XDAYBeqFE2AOSn7SgQFBe/du0ej0dzd3WEY5q3wFy9emJiYcA+wKikpfWwa8LEApiNQ\npUZGRqOO6lpfG8OMx8TBYDCysrLh4eEkEunXX3/lrXnpdHpBQYGBgcGsWbNAiYCAwPz585ubm3mo\nBYIgNpvd2toqLy+PKl22bBmq9H2IioouHBvKyspFRUXr16//7bffgoKC3rx5s2PHDp53Ed4HHx+f\nnp7e8ePHS0tLg4ODeXuN3l59ISIiIikp2dbWxkMt0P+GrUH2H6BUR0dn1EHzKXoE+Pj4LC0t9+zZ\nk5aW9ueff/LWvG1tbd3d3RoaGujHqLi4uLCwMM8Xp1OpVBqNBobI2traQKpAVOlk7fcTEhK6d+9e\nQ0ODj48PbyVzr5AD6OnpEQgE3mqBIIhAIKBTi28r/YSAfCthYWGlpaUnT57koWTuFXIAISGhhQsX\nlpaW8lAL9L8tA2BqER1c5qH8p0+f+vn57du3r6yszNnZGV3NOWXw8fEtWbLk8OHDWVlZly9f5qFk\n7m1+AHFxcWlp6erqah5qgSCIQqGQSCQwtci9LO9zgJ+f38rKys3NLSkpCd0jxxO4F0UA5syZIyoq\nyvOeX09PT39/P5jle1vpJN6vYPtyXl6ev78/r2SyWKzExMQRLtLJyen+/fsITxOv1NTUUKlU8KmI\nIMiTJ0/s7e15KH+CgO3L4eHhqamp58+f54lMBEEGBgbweDy3X541a5apqemzZ894aN7h4WEikTg8\nPKytrY0gCI1Gy8/P5+1Kx9WrV9fU1OzatWsyxh/HCNi+/O9//zspKemPP/7giUwQH7WqqorbRc6d\nO1dDQyMrK4uH14hGozU2NoL9PmBZG5FIBOt5PxPA9mVXV9f4+PgRW8DGDYjW0t3dze0iFRQU5s6d\nC6JB8UQLBEEDAwPNzc1iYmKKiooIgpBIJDKZzD2SNrlfdhISEsnJyTgcTlxcfNxbbMFzC5LRFhYW\n0mi02tpa7pTVKioqEhIShYWFy5cv51HDoYcPH9ra2oK50cLCQklJyc8tSTbYvhwREeHu7i4mJubp\n6TkOITAMDwwMgFy/WVlZpaWlEhIS9fX1aMpqQUFBZWVlISGhsrIy7pt1ItBotOzsbLD6gslklpeX\nS0lJ8TZJNj8/P88nasaBgICAsbGxn5/f2bNnRUVFx7cllcPhdHd35+bmZmZmZmdnV1ZWLlq0iEQi\noSmrRUVFFRQUOBxOTU2NhoYGT1re09NTXV0NVl9QKJS6urq5c+d+bkmyhYSE7O3tmUxmdHS0iIiI\nnZ3dOISAIbWcnJzMzMycnBwikWhmZtbR0YEOiEtISMjJyZWWljY0NLxv98bHQiKRwPpoDAbT09PT\n1tb23XffcQ/BT/r33dy5c1NSUqKjo3///fex/4pEIkVHR3t4eGhpaYG4NpKSksHBwX19fUVFRW5u\nbty7eCEIcnd3P3v2LK/aTKPRLl269K9//QscflaDGNzw8/NramqCPfVRUVFj/BWbza6trY2MjNy+\nffvixYt1dXX//vtvYOSurq6//vpr37596enpaH1xcfG1a9eGh4fzpM0wDIOt/GAW7u2Rky8MQUFB\nc3NzPz+/69evx8bGjvFXYDvP5cuXN27cqKGhYWZmlpSUpKend+vWrba2tgMHDvj5+eXn56P1ZWRk\ndHR07ty5w5M2gxQzOTk54Lbv6+sbMXLy+SAiIvLDDz/88MMPkZGRT58+HeOvhoaGCATC+fPnnZyc\nFi1aZGdnl52dbW5u/uDBg6amJktLy5MnT5aVlaH11dTU5syZk5SUxJM2s9nskpKSxsZGc3Nz6F2D\nGBA0Vfn9SCTSwoULIyMjR6lTV1d37dq1rVu3Lly4cO7cuSCKR3l5+dsBufPy8ubNm8cdEZ/FYqmp\nqU08+DLg+PHj3Ll5DAwMpj4m99gZHh4mEAj6+vp///33++qA3d5gQbqSkpK8vPzWrVtv3LhRU1Mz\nwrwMBiMxMVFbWxuNiA/DcENDg5GR0QSDLwPIZLK/v7+vry84BNH3c3JyJi75c4bBYDx8+HDlypWP\nHj16Xx0ajVZYWAhWtSsoKKiqqu7evTsmJgbsuOGuOTAwEBUVhcPh0Ij4HA4Hj8fb2tpOMPgyoKGh\n4ddff0VT1RQWFrq4uLx69WrikicJkHLB0dExLS3tfXUoFEpWVhZI5iIvL6+tre3t7X3//n0SiTQi\nrnRXV9fp06ddXFzQoOccDicuLm7btm0TDL4MKC4u9vX1jYqKAocPHz708PCorKzkrjN18ZeJRKK8\nvHxMTAxaAsNwYWFhSEiIs7OzjIzMggULtm7deu3aNZBnZXTweLyMjExBQQFaEhsbq6OjM/FMqaWl\npfPmzUOzcrS2ts6ZM+czT6jBYrHweLyOjs7Dhw9BCUhAhcfjQfoJGRkZNTU1d3f3mzdvNjU1jS6N\nTqcnJCTo6emVlpaCksHBwWvXrllZWU0wUyqTyXz27NmSJUtAjHPwRtHV1f3MzcsTQNx6c3NztPcA\nBpFSUlJOnjy5evVqWVlZHR0dLy+vuLg4NGPO++jv7wdXBPUdnZ2dwcHB27Ztm2DKRCqVGh0dbW1t\n3d7ejiAIg8EA0YE/Vb6SMTIwMBAWFubk5MTdn+ju7k5KSjp06JC5ubmsrOzy5ct9fX0fPnz4wYQj\nHR0dgYGBrq6uaK6D+vr6w4cP+/n5TTDbYW9v7/nz53fu3AkywgwNDV25cmXPnj2fMl9JdXW1vLx8\nREREZGTk1q1bFRQUpKWl169fHxISUlxc/LHZEJ49eyYnJ1deXo6W/Pzzz1ZWVhN5yEkkkry8fHJy\nMlryxx9/ODs7j1vglMFisdLT07W0tCIiIi5duuTs7CwvLy8vL79p06aIiB5X/n4AAAqhSURBVIjy\n8vKPMi+NRrtz587SpUtrampACUhi7erqOm7zAi+sp6eXnp4OSkAOCE9Pz/EJnHYMDQ3FxsaamJhE\nREQEBwfb29vLycmpqqru2LHjr7/+qq2t/ahr1NvbGxoaam1tjfqON2/e7N69++effx63DwVfSxYW\nFvn5+aCkra0tODj4+PHj4xM4lfT394eGhtrY2Fy9ejUwMNDKykpWVlZLS2vv3r0xMTGNjY0fZd6W\nlpajR4+6ubmhSbkIBMKOHTuCgoLGbd7BwcGrV6+6uLiUlZWBkpqampMnT4aFhY2oOdX5StLT06Wk\npDZu3BgeHl5eXj7B9AcJCQmysrJol4HFYuFwuK1bt44vlWdLS4u+vv6xY8e4C9etW3fjxo2JNHLK\nAMmqZWVlt2/ffv369ZqamomYd3BwMCoqSl9fH+RLhGG4ubnZ0tJy//794zDv8PBwUVGRiYnJhQsX\n0MLOzs7NmzfHx8ePu5HTDjKZHBYWpqKi4uHhcefOnfr6+olco66urqCgIGtra/ANxOFwCgoK1q5d\nGxgYOI5MqQwGIzk52dLS8s8//0QLX79+7e7uzt1T+Zxpb28/duyYtra2j4/PvXv3SCTSRMwL0vHt\n2LGjra0NQRAOh/P48WNbW9uIiIi3M6V+kMHBwRs3btjb2yckJKCFKSkp3t7eYC0NN9M4jxQgOjpa\nUVGxoaEBHFKpVEdHRxMTE5Dcc+zk5ubKysqeOnWK+0IyGAwJCYmuri4eNngaQaVSQ0NDDQ0NwbAD\nWEVkZ2fn6Oj4UTYBvTB1dfXLly+j5oVhuLa2VlNTs6enZ1Ja/3UAkoE6OjqCYQc2m00gEKytrXft\n2tXb2zt2OWDM2sDAIDo6Gr1GHA4nJSXFysqKTCZPSus/e4hE4v79+z08PMCwA4vFSkpKWrNmjb+/\nf39//9jldHV1nTlzBofDJSYmouZls9k3btxwc3MbGBgYUX/a+2UEQa5cuaKmpgbeaQiCcDicQ4cO\nzZ0798KFC2PpNXR2dnp6ekpJSXG/xwDPnz83NDTkfYunDwMDA2fPnjUzMwNDciBMvpeXl4qKSlRU\n1AfNy2aza2pqtm/frqam9vTpU+5/0Wi02NhYJyenSWz910FLS8uhQ4ecnZ3BGw6GYSKRuH379qVL\nl/7nP//5YM+OyWTm5+dv2LDB2Ng4MzOT+1+9vb3Xrl3bu3fvJLb+s6eqqmrfvn0//fQTeDnBMFxQ\nUPDDDz/gcLgnT558cFiPRqM9e/bM2trazs6usLCQ+1+tra3nzp17Z1bSL8EvIwhy8eJFHR0d7p5X\nSUnJ2rVrFy5cGBgYOGKuE8BmszMyMry9vb/99lsvL693TgX4+PjwJJfrtGZgYCAgIMDS0hIkV0cQ\nhMlkpqWlrVq1SldX9/fff3/z5s2In8AwPDg4+OTJk507dyooKPj7+4PuBje9vb0HDhyYeC7XGRAE\nIZFIfn5+W7ZsQTtxVCo1ISHB3NwcDGej89goMAz39vaCBYuamprnz59Hry/KmzdvfH19J57LdbpT\nUVHh6el58OBBdN67t7f3+vXrxsbGq1evjo6OfnuelsPhtLa23rx509bW1sDAIDIy8u1OcX5+vp+f\n3ztzuWIQnm6T+4QcOXIkKSkpLS1NUlISLczNzb137x5YpaClpQUC5nE4nObm5vLyciUlJQcHBxcX\nl/ctF1dRUYmPj0cDxHy1kMlk8HqLi4uTkJAAhQwGA4/HJyQkvHjxQlBQUENDQ1paGkEQFovV2NhY\nX1+vpqbm6Ojo5OT0zmD/LS0tGzZs+OOPP7S1taf2bL5MGhoagoOD6XR6WFgYGpRyYGAgIyMjISEh\nOzt71qxZIDcYgiA0Gq2hoaG9vV1LS8vJycna2vqd4Xzz8vJOnz79+++/L1q0aGrP5rPj1atXoaGh\nMjIyx44dQwO5dHV1paSk3L9/v7i4WFJSUkVFZfbs2TAMU6nUurq6gYEBfX39devWWVhYvDPY/717\n9548eXL06NG3Y2d/OX4ZgqBffvklJyfn+fPnbwcYamhoKCsrA0F4MRiMsrKyvr7+t99++045LBaL\nQCAkJiZGRkaSyeSpj67wGdLX13f8+PHW1tbbt2+PCDAEotpXVFSADIQgXruOjs474+oiCDI4OJib\nm5uQkIDH48vKymbMyyvq6uqCgoL4+fkvXLgwIsAQnU4nEonV1dUg5rWoqKiampqmpuY7A2+CCH94\nPD4+Pp5MJj9+/HjmGkEQVFBQEBYWpqysfOjQoREhdqlUam1t7Zs3b0AGwm+++UZdXX3RokXvjNrM\n4XA6OjoyMjL+85//gBhkb5v3i/LLCILs2bOnvr7+8ePHHxubeGhoKDc3NysrKyMjo6CgQEVFBYvF\n6unpfTAo8FcC+Hbz8/NjMpl//vnnR5kXhmEymQzMm5mZCXYSGxsbGxoa8jZb7lcOgiC1tbWnT58G\ncbo/KvQzh8Pp7OzMycnJysrKyspqamrS1NQ0MjIyNzdHgwJ/5SAIkpubGxYWpqur6+vr+1GhV0Ak\nT7DbOzs7u6enR1tb+/vvv7eysnpnxK4vyi9DEATD8JYtW+h0enx8/AfjOjY3N6enp4OUsu3t7Vgs\n1tLSEovF6uvrT3YCsekIgiBdXV0+Pj4SEhLh4eGjm5fNZtfX16enp+Px+IyMDAqFYmpqumrVKhMT\nE21t7Q+G9JxhfCAIUllZGRAQoKqqGhAQMHqQEAaDUVtbm5GRkZWVlZOTw2azzc3NcTicsbGxurr6\n5OXBmr4gCJKRkREeHo7FYr28vEY37+DgYGVlZUZGBgjsIywsDMxraGiooqIyes/mS/PLEAQNDw9v\n2LBBQkLi5s2bb38gVFRUZGdng4SPZDIZi8WamppaWlrq6elNWXze6QuCIG1tbfv27VNWVv79999H\nmJfFYr1+/RqYl0AgMJlMLBZrZmaGw+EWL148Y96pAYbhsrKygICAZcuWHTp0aMQ1GhoaKi0tBdeo\nuLiYj4/P1NTU3Nzc3NxcTU3tcwj29JkDw/DLly8jIyOtrKx27do1wrxkMrm4uBiYt6KiQlxcHIvF\nggz3ioqKYzfvF+iXIQhisVhOTk7z58+/fv06giDFxcXAEePx+OHhYRwOB/rFGhoaMzfix4IgSGtr\n6969ezU0NIKCgphMJpo6vaCgQEBAAIfDrVq1ytjYWEVFZca8nwQYhktKSgICAoyNjX/55RcqlYrm\nXy8tLf3mm28sLCxAx01BQWHmGn0sHA7nxYsXUVFR1tbWO3fu7O3tLSgoAOatqamRlpYG5jUwMJCV\nlR3f0PyX6ZchCKJQKCtXrgSLgRgMBugUmJmZ6evrz9yIEwSskP3xxx/ZbDaYRwLmNTU11dLSmjHv\n5wCbzc7JyfHx8WGxWP39/aKiouAamZiYzPSLJw6LxXrw4MHZs2fpdDpITGxmZmZmZmZsbKykpDTx\nadIv1i9DENTS0nLp0iUQzZJXiZZnAIBgofHx8Zs2bVJTU5sx72cIk8kE39Tr169XUlKauUa8ZWho\nKDs7u6GhwdbWVk5Ojrfm/ZL98gwzzDDDdGRmWeIMM8www+fFjF+eYTz09fWBqb/JyEQ+wwxfOTN+\neYbxwM/P/913382bN09ERORTt2WGGb40ZsaXZ5hhhhk+L/4Pji667V3JUa8AAAAASUVORK5CYII=\n",
      "text/plain": [
       "Reaction(index=12, reactants=[Species(index=14, label=\"CCCc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.597211,0.054788,3.45123e-05,-7.79215e-08,3.1734e-11,-1759.89,28.1487], Tmin=(100,'K'), Tmax=(1004.37,'K')), NASAPolynomial(coeffs=[16.1145,0.040813,-1.60409e-05,3.0434e-09,-2.19994e-13,-7289.04,-58.7892], Tmin=(1004.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-15.7978,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(-15.7978,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCc1ccccc1\"), Molecule(SMILES=\"CCCC1C=CC=CC=1\")], molecularWeight=(120.192,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=15, label=\"C[CH]Cc1[c]cccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.760343,0.0584439,-3.52048e-06,-3.03604e-08,1.39202e-11,52246.5,30.7604], Tmin=(100,'K'), Tmax=(1041.09,'K')), NASAPolynomial(coeffs=[13.0469,0.0389724,-1.54267e-05,2.85285e-09,-2.00129e-13,48185.1,-36.2287], Tmin=(1041.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(433.34,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(CbJ) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(433.34,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1[c]cccc1\"), Molecule(SMILES=\"C[CH]CC1=[C]C=CC=C1\"), Molecule(SMILES=\"C[CH]CC1[C]=CC=CC=1\"), Molecule(SMILES=\"C[CH]CC1=C=CC=C[CH]1\"), Molecule(SMILES=\"C[CH]CC1=C=C[CH]C=C1\")], molecularWeight=(118.176,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(0.022,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment=\"\"\"Exact match found for rate rule [C/H2/NonDeC;Cb_rad]\n",
       "Multiplied by reaction path degeneracy 2\n",
       "Kinetics were estimated in this direction instead of the reverse because:\n",
       "Both directions matched explicit rate rules, but this direction is exergonic.\n",
       "dHrxn(298 K) = -60.88 kJ/mol, dGrxn(298 K) = -65.43 kJ/mol\"\"\"), degeneracy=2, pairs=[(Species(index=15, label=\"C[CH]Cc1[c]cccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.760343,0.0584439,-3.52048e-06,-3.03604e-08,1.39202e-11,52246.5,30.7604], Tmin=(100,'K'), Tmax=(1041.09,'K')), NASAPolynomial(coeffs=[13.0469,0.0389724,-1.54267e-05,2.85285e-09,-2.00129e-13,48185.1,-36.2287], Tmin=(1041.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(433.34,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(CbJ) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(433.34,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1[c]cccc1\"), Molecule(SMILES=\"C[CH]CC1=[C]C=CC=C1\"), Molecule(SMILES=\"C[CH]CC1[C]=CC=CC=1\"), Molecule(SMILES=\"C[CH]CC1=C=CC=C[CH]1\"), Molecule(SMILES=\"C[CH]CC1=C=C[CH]C=C1\")], molecularWeight=(118.176,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=14, label=\"CCCc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.597211,0.054788,3.45123e-05,-7.79215e-08,3.1734e-11,-1759.89,28.1487], Tmin=(100,'K'), Tmax=(1004.37,'K')), NASAPolynomial(coeffs=[16.1145,0.040813,-1.60409e-05,3.0434e-09,-2.19994e-13,-7289.04,-58.7892], Tmin=(1004.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-15.7978,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(-15.7978,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCc1ccccc1\"), Molecule(SMILES=\"CCCC1C=CC=CC=1\")], molecularWeight=(120.192,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = H_Abstraction\n",
      "\n",
      "Reactants\n",
      "Label: CCCc1ccccc1\n",
      "SMILES: CCCc1ccccc1\n",
      "\n",
      "Label: C[CH]Cc1[c]cccc1\n",
      "SMILES: C[CH]Cc1[c]cccc1\n",
      "\n",
      "Products\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "! Template reaction: H_Abstraction\n",
      "! Flux pairs: C9H10(15), i1(1); C9H12(14), i1(1); \n",
      "! Exact match found for rate rule [C/H2/NonDeC;Cb_rad]\n",
      "! Multiplied by reaction path degeneracy 2\n",
      "! Kinetics were estimated in this direction instead of the reverse because:\n",
      "! Both directions matched explicit rate rules, but this direction is exergonic.\n",
      "! dHrxn(298 K) = -60.88 kJ/mol, dGrxn(298 K) = -65.43 kJ/mol\n",
      "C9H12(14)+C9H10(15)=i1(1)+i1(1)                     2.200e-02 4.340     -1.300   \n",
      "\n",
      "\n",
      "Heat of Reaction = -15.01 kcal/mol\n",
      "Forward kinetics at 623.0 K: 8.44E+04\n",
      "Reverse kinetics at 623.0 K: 1.24E-01\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": 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LHbxwHR0dU1PTR48eMRgM0DJx4sSoqKjXr1/v2LHj3bt3/f4Jm5ub79y5s23bNjwer6qq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\n",
      "text/plain": [
       "Reaction(index=13, reactants=[Species(index=14, label=\"CCCc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.597211,0.054788,3.45123e-05,-7.79215e-08,3.1734e-11,-1759.89,28.1487], Tmin=(100,'K'), Tmax=(1004.37,'K')), NASAPolynomial(coeffs=[16.1145,0.040813,-1.60409e-05,3.0434e-09,-2.19994e-13,-7289.04,-58.7892], Tmin=(1004.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-15.7978,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(-15.7978,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCc1ccccc1\"), Molecule(SMILES=\"CCCC1C=CC=CC=1\")], molecularWeight=(120.192,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=16, label=\"C[CH]Cc1cc[c]cc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.760343,0.0584439,-3.52048e-06,-3.03604e-08,1.39202e-11,52246.5,30.7604], Tmin=(100,'K'), Tmax=(1041.09,'K')), NASAPolynomial(coeffs=[13.0469,0.0389724,-1.54267e-05,2.85285e-09,-2.00129e-13,48185.1,-36.2287], Tmin=(1041.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(433.34,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC) + radical(CbJ)\"\"\"), conformer=Conformer(E0=(433.34,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1cc[c]cc1\"), Molecule(SMILES=\"C[CH]CC1C=C[C]=CC=1\"), Molecule(SMILES=\"C[CH]CC1[CH]C=C=CC=1\")], molecularWeight=(118.176,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(0.022,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment=\"\"\"Exact match found for rate rule [C/H2/NonDeC;Cb_rad]\n",
       "Multiplied by reaction path degeneracy 2\n",
       "Kinetics were estimated in this direction instead of the reverse because:\n",
       "Both directions matched explicit rate rules, but this direction is exergonic.\n",
       "dHrxn(298 K) = -60.88 kJ/mol, dGrxn(298 K) = -65.43 kJ/mol\"\"\"), pairs=[(Species(index=16, label=\"C[CH]Cc1cc[c]cc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.760343,0.0584439,-3.52048e-06,-3.03604e-08,1.39202e-11,52246.5,30.7604], Tmin=(100,'K'), Tmax=(1041.09,'K')), NASAPolynomial(coeffs=[13.0469,0.0389724,-1.54267e-05,2.85285e-09,-2.00129e-13,48185.1,-36.2287], Tmin=(1041.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(433.34,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC) + radical(CbJ)\"\"\"), conformer=Conformer(E0=(433.34,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1cc[c]cc1\"), Molecule(SMILES=\"C[CH]CC1C=C[C]=CC=1\"), Molecule(SMILES=\"C[CH]CC1[CH]C=C=CC=1\")], molecularWeight=(118.176,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=14, label=\"CCCc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.597211,0.054788,3.45123e-05,-7.79215e-08,3.1734e-11,-1759.89,28.1487], Tmin=(100,'K'), Tmax=(1004.37,'K')), NASAPolynomial(coeffs=[16.1145,0.040813,-1.60409e-05,3.0434e-09,-2.19994e-13,-7289.04,-58.7892], Tmin=(1004.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-15.7978,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(-15.7978,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCc1ccccc1\"), Molecule(SMILES=\"CCCC1C=CC=CC=1\")], molecularWeight=(120.192,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = H_Abstraction\n",
      "\n",
      "Reactants\n",
      "Label: CCCc1ccccc1\n",
      "SMILES: CCCc1ccccc1\n",
      "\n",
      "Label: C[CH]Cc1cc[c]cc1\n",
      "SMILES: C[CH]Cc1cc[c]cc1\n",
      "\n",
      "Products\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "! Template reaction: H_Abstraction\n",
      "! Flux pairs: C9H10(16), i1(1); C9H12(14), i1(1); \n",
      "! Exact match found for rate rule [C/H2/NonDeC;Cb_rad]\n",
      "! Multiplied by reaction path degeneracy 2\n",
      "! Kinetics were estimated in this direction instead of the reverse because:\n",
      "! Both directions matched explicit rate rules, but this direction is exergonic.\n",
      "! dHrxn(298 K) = -60.88 kJ/mol, dGrxn(298 K) = -65.43 kJ/mol\n",
      "C9H12(14)+C9H10(16)=i1(1)+i1(1)                     2.200e-02 4.340     -1.300   \n",
      "\n",
      "\n",
      "Heat of Reaction = -15.01 kcal/mol\n",
      "Forward kinetics at 623.0 K: 8.44E+04\n",
      "Reverse kinetics at 623.0 K: 1.24E-01\n",
      "=========================\n"
     ]
    },
    {
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7/fr12NjYUf4KbOe5dOnShg0bNDQ0zMzMkpKS9PT0bt261draeuDAAV9f37y8\nPLS+jIyMjo7OnTt3eNJmkGImOzsb3Pa9vb3DRk6+HERERH788ccff/wxMjLy6dOno/zV4OAggUA4\nd+6ck5PTwoUL7ezssrKyzM3NHzx40NjYaGlpeeLEidLSUrS+mpra7Nmzk5KSeNJmNptdXFzc0NBg\nbm4OvW8QA4ImK78fiURasGBBZGTkCHVqa2uvXr26ZcuWBQsWzJkzB0TxKCsrezcgd25u7ty5c7kj\n4rNYLDU1tfEHXwYcO3aMOzePgYHB5MfkHj1DQ0MEAkFfX//vv//+UB2w2xssSFdSUpKXl9+yZcuN\nGzeqq6uHmZfBYCQmJmpra6MR8WEYrq+vNzIyGmfwZQCZTPb39/fx8QGHIPp+dnb2+CV/yTAYjIcP\nH65YseLRo0cfqkOj0QoKCsCqdgUFBVVV1d27d8fExIAdN9w1+/v7o6KicDgcGhGfw+Hg8XhbW9tx\nBl8G1NfX//bbb2iqmoKCAhcXl9evX49f8gQBUi44OjqmpqZ+qA6FQsnMzATJXOTl5bW1tb28vO7f\nv08ikYbFle7s7Dx16pSLiwsa9JzD4cTFxW3dunWcwZcBRUVFPj4+UVFR4PDhw4fu7u4VFRXcdSYv\n/jKRSJSXl4+JiUFLYBguKCgICQlxdnaWkZGZP3/+li1brl69CvKsjAwej5eRkcnPz0dLYmNjdXR0\nxp8ptaSkZO7cuWhWjpaWltmzZ3/hCTVYLBYej9fR0Xn48CEoAQmo8Hg8SD8hIyOjpqbm5uZ28+bN\nxsbGkaXR6fSEhAQ9Pb2SkhJQMjAwcPXqVSsrq3FmSmUymc+ePVu8eDGIcQ7eKLq6ul+4eXkCiFtv\nbm6O9h7AIFJKSsqJEydWrVolKyuro6Pj6ekZFxeHZsz5EH19feCKoL6jo6MjODh469at40yZSKVS\no6Ojra2t29raEARhMBggOvDnylcySvr7+8PCwpycnLj7E11dXUlJSX5+fubm5rKyssuWLfPx8Xn4\n8OFHE460t7cHBga6urqiuQ7q6uoOHTrk6+s7zmyHPT09586d27lzJ8gIMzg4ePny5T179nzOfCVV\nVVXy8vIRERGRkZFbtmxRUFCQlpZet25dSEhIUVHRp2ZDePbsmZycXFlZGVryyy+/WFlZjechJ5FI\n8vLyycnJaMm1a9ecnZ3HLHDSYLFYaWlpWlpaERERFy9edHZ2lpeXl5eX31HHtIoAAAqRSURBVLhx\nY0RERFlZ2SeZl0aj3blzZ8mSJdXV1aAEJLF2dXUds3mBF9bT00tLSwMlIAeEh4fH2AROOQYHB2Nj\nY01MTCIiIoKDg+3t7eXk5FRVVXfs2PHXX3/V1NR80jXq6ekJDQ21trZGfcfbt2937979yy+/jNmH\ngq8lCwuLvLw8UNLa2hocHHzs2LGxCZxM+vr6QkNDbWxsrly5EhgYaGVlJSsrq6WltXfv3piYmIaG\nhk8yb3Nz85EjR7Zv344m5SIQCDt27AgKChqzeQcGBq5cueLi4lJaWgpKqqurT5w4ERYWNqzmZOcr\nSUtLk5KS2rBhQ3h4eFlZ2TjTHyQkJMjKyqJdBhaLhcPhtmzZMrZUns3Nzfr6+kePHuUuXLt27Y0b\nN8bTyEkDJKuWlZXdtm3b9evXq6urx2PegYGBqKgofX19kC8RhuGmpiZLS8v9+/ePwbxDQ0OFhYUm\nJibnz59HCzs6OjZt2hQfHz/mRk45yGRyWFiYioqKu7v7nTt36urqxnONOjs7g4KCrK2twTcQh8PJ\nz89fs2ZNYGDgGDKlMhiM5ORkS0vLP//8Ey188+aNm5sbd0/lS6atre3o0aPa2tre3t737t0jkUjj\nMS9Ix7djx47W1lYEQTgczuPHj21tbSMiIt7NlPpRBgYGbty4YW9vn5CQgBampKR4eXmBtTTcTOE8\nUoDo6GhFRcX6+npwSKVSHR0dTUxMQHLP0ZOTkyMrK3vy5EnuC8lgMCQkJDo7O3nY4CkElUoNDQ01\nNDQEww4g55OdnZ2jo+Mn2QT0wtTV1S9duoSaF4bhmpoaTU3N7u7uCWn9twFIBuro6AiGHdhsNoFA\nsLa23rVrV09Pz+jlgDFrAwOD6Oho9BpxOJyUlBQrKysymTwhrf/iIRKJ+/fvd3d3B8MOLBYrKSlp\n9erV/v7+fX19o5fT2dl5+vRpHA6XmJiImpfNZt+4cWP79u39/f3D6k95v4wgyOXLl9XU1MA7DUEQ\nDofj5+c3Z86c8+fPj6bX0NHR4eHhISUlxf0eAzx//tzQ0JD3LZ469Pf3nzlzxszMDAzJgTD5np6e\nKioqUVFRHzUvm82urq7etm2bmpra06dPuf9Fo9FiY2OdnJwmsPXfBs3NzX5+fs7OzuANB8MwkUjc\ntm3bkiVL/vOf/3y0Z8dkMvPy8tavX29sbJyRkcH9r56enqtXr+7du3cCW//FU1lZuW/fvp9//hm8\nnGAYzs/P//HHH3E43JMnTz46rEej0Z49e2ZtbW1nZ1dQUMD9r5aWlrNnz743K+nX4JcRBLlw4YKO\njg53z6u4uHjNmjULFiwIDAwcNtcJYLPZ6enpXl5e3333naen53unAry9vXmSy3VK09/fHxAQYGlp\nCZKrIwjCZDJTU1NXrlypq6v7xx9/vH37dthPYBgeGBh48uTJzp07FRQU/P39QXeDm56engMHDow/\nl+s0CIKQSCRfX9/NmzejnTgqlZqQkGBubg6Gs9F5bBQYhnt6esCCRU1NzXPnzqHXF+Xt27c+Pj7j\nz+U61SkvL/fw8Dh48CA6793T03P9+nVjY+NVq1ZFR0e/O0/L4XBaWlpu3rxpa2trYGAQGRn5bqc4\nLy/P19f3vblcMQhPt8l9Rg4fPpyUlJSamiopKYkW5uTk3Lt3D6xS0NLSAgHzOBxOU1NTWVmZkpKS\ng4ODi4vLh5aLq6ioxMfHowFivlnIZDJ4vcXFxUlISIBCBoOBx+MTEhJevHghKCiooaEhLS2NIAiL\nxWpoaKirq1NTU3N0dHRycnpvsP/m5ub169dfu3ZNW1t7cs/m66S+vj44OJhOp4eFhaFBKfv7+9PT\n0xMSErKysmbMmAFygyEIQqPR6uvr29ratLS0nJycrK2t3xvONzc399SpU3/88cfChQsn92y+OF6/\nfh0aGiojI3P06FE0kEtnZ2dKSsr9+/eLiookJSVVVFRmzZoFwzCVSq2tre3v79fX11+7dq2FhcV7\ng/3fu3fvyZMnR44ceTd29tfjlyEI+vXXX7Ozs58/f/5ugKH6+vrS0lIQhBeDwSgrK+vr63/33Xfv\nlcNisQgEQmJiYmRkJJlMnvzoCl8gvb29x44da2lpuX379rAAQyCqfXl5OchACOK16+jovDeuLoIg\nAwMDOTk5CQkJeDy+tLR02ry8ora2NigoiJ+f//z588MCDNHpdCKRWFVVBWJei4qKqqmpaWpqvjfw\nJojwh8fj4+PjyWTy48ePp68RBEH5+flhYWHKysp+fn7DQuxSqdSampq3b9+CDIQzZ85UV1dfuHDh\ne6M2czic9vb29PT0//znPyAG2bvm/ar8MoIge/bsqaure/z48afGJh4cHMzJycnMzExPT8/Pz1dR\nUcFisXp6eh8NCvyNAL7dfH19mUzmn3/++UnmhWGYTCYD82ZkZICdxMbGxoaGhrzNlvuNgyBITU3N\nqVOnQJzuTwr9zOFwOjo6srOzMzMzMzMzGxsbNTU1jYyMzM3N0aDA3zgIguTk5ISFhenq6vr4+HxS\n6BUQyRPs9s7Kyuru7tbW1v7hhx+srKzeG7Hrq/LLEATBMLx582Y6nR4fH//RuI5NTU1paWkgpWxb\nWxsWi7W0tMRisfr6+hOdQGwqgiBIZ2ent7e3hIREeHj4yOZls9l1dXVpaWl4PD49PZ1CoZiamq5c\nudLExERbW/ujIT2nGRsIglRUVAQEBKiqqgYEBIwcJITBYNTU1KSnp2dmZmZnZ7PZbHNzcxwOZ2xs\nrK6uPnF5sKYuCIKkp6eHh4djsVhPT8+RzTswMFBRUZGeng4C+wgLCwPzGhoaqqiojNyz+dr8MgRB\nQ0ND69evl5CQuHnz5rsfCOXl5VlZWSDhI5lMxmKxpqamlpaWenp6kxafd+qCIEhra+u+ffuUlZX/\n+OOPYeZlsVhv3rwB5iUQCEwmE4vFmpmZ4XC4RYsWcZsXQRAYhgcHB9HR6ml4BQzDpaWlAQEBS5cu\n9fPzG3aNBgcHS0pKwDUqKiri4+MzNTU1Nzc3NzdXU1P7EoI9feHAMPzy5cvIyEgrK6tdu3YNMy+Z\nTC4qKgLmLS8vFxcXx2KxIMO9oqLi6M37FfplCIJYLJaTk9O8efOuX7+OIEhRURFwxHg8fmhoCIfD\ngX6xhobG9I34qSAI0tLSsnfvXg0NjaCgICaTiaZOz8/PFxAQwOFwK1euNDY2VlFR+ZB5e3p6vLy8\n8Hj8y5cv1dTUJvkUvnpgGC4uLg4ICDA2Nv7111+pVCqaf72kpGTmzJkWFhag46agoDD9CHwqHA7n\nxYsXUVFR1tbWO3fu7Onpyc/PB+atrq6WlpYG5jUwMJCVlR3b0PzX6ZchCKJQKCtWrACLgRgMBugU\nmJmZ6evrT9+I4wSskP3pp5/YbDaYRwLmNTU11dLSGo15qVTqtWvXcnJyLl++zKsMQ9Nww2azs7Oz\nvb29WSxWX1+fqKgouEYmJibT/eLxw2KxHjx4cObMGTqdDhITm5mZmZmZGRsbKykpjX+a9Kv1yxAE\nNTc3X7x4EUSz5FWi5WkAIFhofHz8xo0b1dTUps37BcJkMsE39bp165SUlKavEW8ZHBzMysqqr6+3\ntbWVk5PjrXm/Zr88zTTTTDMV+T9cBcstckFsYQAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Reaction(index=14, reactants=[Species(index=14, label=\"CCCc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.597211,0.054788,3.45123e-05,-7.79215e-08,3.1734e-11,-1759.89,28.1487], Tmin=(100,'K'), Tmax=(1004.37,'K')), NASAPolynomial(coeffs=[16.1145,0.040813,-1.60409e-05,3.0434e-09,-2.19994e-13,-7289.04,-58.7892], Tmin=(1004.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-15.7978,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(-15.7978,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCc1ccccc1\"), Molecule(SMILES=\"CCCC1C=CC=CC=1\")], molecularWeight=(120.192,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=17, label=\"C[CH]Cc1c[c]ccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.760343,0.0584439,-3.52048e-06,-3.03604e-08,1.39202e-11,52246.5,30.7604], Tmin=(100,'K'), Tmax=(1041.09,'K')), NASAPolynomial(coeffs=[13.0469,0.0389724,-1.54267e-05,2.85285e-09,-2.00129e-13,48185.1,-36.2287], Tmin=(1041.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(433.34,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(CbJ) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(433.34,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1c[c]ccc1\"), Molecule(SMILES=\"C[CH]CC1C=[C]C=CC=1\"), Molecule(SMILES=\"C[CH]CC1C=CC=[C]C=1\"), Molecule(SMILES=\"C[CH]CC1C=C=C[CH]C=1\"), Molecule(SMILES=\"C[CH]C[C]1C=C=CC=C1\")], molecularWeight=(118.176,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(0.022,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment=\"\"\"Exact match found for rate rule [C/H2/NonDeC;Cb_rad]\n",
       "Multiplied by reaction path degeneracy 2\n",
       "Kinetics were estimated in this direction instead of the reverse because:\n",
       "Both directions matched explicit rate rules, but this direction is exergonic.\n",
       "dHrxn(298 K) = -60.88 kJ/mol, dGrxn(298 K) = -65.43 kJ/mol\"\"\"), degeneracy=2, pairs=[(Species(index=17, label=\"C[CH]Cc1c[c]ccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.760343,0.0584439,-3.52048e-06,-3.03604e-08,1.39202e-11,52246.5,30.7604], Tmin=(100,'K'), Tmax=(1041.09,'K')), NASAPolynomial(coeffs=[13.0469,0.0389724,-1.54267e-05,2.85285e-09,-2.00129e-13,48185.1,-36.2287], Tmin=(1041.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(433.34,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(CbJ) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(433.34,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1c[c]ccc1\"), Molecule(SMILES=\"C[CH]CC1C=[C]C=CC=1\"), Molecule(SMILES=\"C[CH]CC1C=CC=[C]C=1\"), Molecule(SMILES=\"C[CH]CC1C=C=C[CH]C=1\"), Molecule(SMILES=\"C[CH]C[C]1C=C=CC=C1\")], molecularWeight=(118.176,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=14, label=\"CCCc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.597211,0.054788,3.45123e-05,-7.79215e-08,3.1734e-11,-1759.89,28.1487], Tmin=(100,'K'), Tmax=(1004.37,'K')), NASAPolynomial(coeffs=[16.1145,0.040813,-1.60409e-05,3.0434e-09,-2.19994e-13,-7289.04,-58.7892], Tmin=(1004.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-15.7978,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(494.711,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene)\"\"\"), conformer=Conformer(E0=(-15.7978,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"CCCc1ccccc1\"), Molecule(SMILES=\"CCCC1C=CC=CC=1\")], molecularWeight=(120.192,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = H_Abstraction\n",
      "\n",
      "Reactants\n",
      "Label: CCCc1ccccc1\n",
      "SMILES: CCCc1ccccc1\n",
      "\n",
      "Label: C[CH]Cc1c[c]ccc1\n",
      "SMILES: C[CH]Cc1c[c]ccc1\n",
      "\n",
      "Products\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "! Template reaction: H_Abstraction\n",
      "! Flux pairs: C9H10(17), i1(1); C9H12(14), i1(1); \n",
      "! Exact match found for rate rule [C/H2/NonDeC;Cb_rad]\n",
      "! Multiplied by reaction path degeneracy 2\n",
      "! Kinetics were estimated in this direction instead of the reverse because:\n",
      "! Both directions matched explicit rate rules, but this direction is exergonic.\n",
      "! dHrxn(298 K) = -60.88 kJ/mol, dGrxn(298 K) = -65.43 kJ/mol\n",
      "C9H12(14)+C9H10(17)=i1(1)+i1(1)                     2.200e-02 4.340     -1.300   \n",
      "\n",
      "\n",
      "Heat of Reaction = -15.01 kcal/mol\n",
      "Forward kinetics at 623.0 K: 8.44E+04\n",
      "Reverse kinetics at 623.0 K: 1.24E-01\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": 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Ojg7eYhwopS/0KAQ4rhhMk+l0en19vaSkpLDmXP0yefJkd3d3IyOjXbt2DexD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\nQmCC\n",
      "text/plain": [
       "Reaction(index=15, reactants=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=18, label=\"C[CH]CC1([CH]C=CC=C1)C(C)Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.85044,0.134637,1.72512e-05,-1.11229e-07,4.94282e-11,39246.8,60.6098], Tmin=(100,'K'), Tmax=(1013.44,'K')), NASAPolynomial(coeffs=[31.8565,0.08084,-3.20942e-05,6.072e-09,-4.36576e-13,27534.7,-134.209], Tmin=(1013.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(323.69,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(952.007,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + ring(1,4-Cyclohexadiene) + radical(RCCJC) + radical(C=CCJC=C)\"\"\"), conformer=Conformer(E0=(323.69,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]CC1(C=C[CH]C=C1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1([CH]C=CC=C1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1(C=C[CH]C=C1)C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]CC1([CH]C=CC=C1)C(C)CC1C=CC=CC=1\")], molecularWeight=(238.367,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(0.000374986,'m^3/(mol*s)'), n=2.68691, Ea=(41.9207,'kJ/mol'), T0=(1,'K'), comment=\"\"\"Average of [Average of [Average of [Cb-H_Cb-H;CsJ-HHH from training reaction 17] + Average of [Cb-H_Cb-H;CsJ-HHH from training reaction 17]] + Average of [Average of [Cb-H_Cb-H;CsJ-HHH from training reaction 17]]]\n",
       "Estimated using template [Cb_Cb;CsJ] for rate rule [Cb-R!H_Cb-H;CsJ-CsCsH]\"\"\"), pairs=[(Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=18, label=\"C[CH]CC1([CH]C=CC=C1)C(C)Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.85044,0.134637,1.72512e-05,-1.11229e-07,4.94282e-11,39246.8,60.6098], Tmin=(100,'K'), Tmax=(1013.44,'K')), NASAPolynomial(coeffs=[31.8565,0.08084,-3.20942e-05,6.072e-09,-4.36576e-13,27534.7,-134.209], Tmin=(1013.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(323.69,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(952.007,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + ring(1,4-Cyclohexadiene) + radical(RCCJC) + radical(C=CCJC=C)\"\"\"), conformer=Conformer(E0=(323.69,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]CC1(C=C[CH]C=C1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1([CH]C=CC=C1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1(C=C[CH]C=C1)C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]CC1([CH]C=CC=C1)C(C)CC1C=CC=CC=1\")], molecularWeight=(238.367,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=18, label=\"C[CH]CC1([CH]C=CC=C1)C(C)Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.85044,0.134637,1.72512e-05,-1.11229e-07,4.94282e-11,39246.8,60.6098], Tmin=(100,'K'), Tmax=(1013.44,'K')), NASAPolynomial(coeffs=[31.8565,0.08084,-3.20942e-05,6.072e-09,-4.36576e-13,27534.7,-134.209], Tmin=(1013.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(323.69,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(952.007,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + other(R) + group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + ring(1,4-Cyclohexadiene) + radical(RCCJC) + radical(C=CCJC=C)\"\"\"), conformer=Conformer(E0=(323.69,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]CC1(C=C[CH]C=C1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1([CH]C=CC=C1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1(C=C[CH]C=C1)C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]CC1([CH]C=CC=C1)C(C)CC1C=CC=CC=1\")], molecularWeight=(238.367,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = R_Addition_MultipleBond\n",
      "\n",
      "Reactants\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Products\n",
      "Label: C[CH]CC1([CH]C=CC=C1)C(C)Cc1ccccc1\n",
      "SMILES: C[CH]CC1(C=C[CH]C=C1)C(C)Cc1ccccc1\n",
      "\n",
      "! Template reaction: R_Addition_MultipleBond\n",
      "! Flux pairs: i1(1), C18H22(18); i1(1), C18H22(18); \n",
      "! Average of [Average of [Average of [Cb-H_Cb-H;CsJ-HHH from training reaction 17] + Average of [Cb-H_Cb-H;CsJ-HHH from training reaction 17]] + Average\n",
      "! of [Average of [Cb-H_Cb-H;CsJ-HHH from training reaction 17]]]\n",
      "! Estimated using template [Cb_Cb;CsJ] for rate rule [Cb-R!H_Cb-H;CsJ-CsCsH]\n",
      "i1(1)+i1(1)=C18H22(18)                              3.750e+02 2.687     10.019   \n",
      "\n",
      "\n",
      "Heat of Reaction = -7.80 kcal/mol\n",
      "Forward kinetics at 623.0 K: 3.70E+00\n",
      "Reverse kinetics at 623.0 K: 8.06E+08\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": 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3z8nJiYyMHHJNcDiMYT54AQGB2bNnh4aGBgQEiImJbdu2bXTt0Gi0kpKS9+/f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\ndfVhHg9rskIgkInE/wKPLD/GgIHKJAAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "Reaction(index=16, reactants=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=19, label=\"C[CH]C[C]1C=CC=CC1C(C)Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01239,0.143967,-1.88024e-05,-6.9341e-08,3.3996e-11,38690.8,60.7184], Tmin=(100,'K'), Tmax=(1029.08,'K')), NASAPolynomial(coeffs=[29.5395,0.0836812,-3.31502e-05,6.17495e-09,-4.3685e-13,28071.8,-120.154], Tmin=(1029.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.062,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(952.007,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + ring(1,4-Cyclohexadiene) + radical(RCCJC) + radical(C=CCJC=C)\"\"\"), conformer=Conformer(E0=(319.062,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]CC1=C[CH]C=CC1C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]C[C]1C=CC=CC1C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1=CC=C[CH]C1C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1=C[CH]C=CC1C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]C[C]1C=CC=CC1C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]CC1=CC=C[CH]C1C(C)CC1C=CC=CC=1\")], molecularWeight=(238.367,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(0.000749971,'m^3/(mol*s)'), n=2.68691, Ea=(41.9207,'kJ/mol'), T0=(1,'K'), comment=\"\"\"Average of [Average of [Cb-H_Cb-H;CsJ-HHH from training reaction 17] + Average of [Cb-H_Cb-H;CsJ-HHH from training reaction 17]]\n",
       "Estimated using template [Cb-H_Cb;CsJ] for rate rule [Cb-H_Cb-R!H;CsJ-CsCsH]\n",
       "Multiplied by reaction path degeneracy 2\"\"\"), degeneracy=2, pairs=[(Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=19, label=\"C[CH]C[C]1C=CC=CC1C(C)Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01239,0.143967,-1.88024e-05,-6.9341e-08,3.3996e-11,38690.8,60.7184], Tmin=(100,'K'), Tmax=(1029.08,'K')), NASAPolynomial(coeffs=[29.5395,0.0836812,-3.31502e-05,6.17495e-09,-4.3685e-13,28071.8,-120.154], Tmin=(1029.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.062,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(952.007,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + ring(1,4-Cyclohexadiene) + radical(RCCJC) + radical(C=CCJC=C)\"\"\"), conformer=Conformer(E0=(319.062,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]CC1=C[CH]C=CC1C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]C[C]1C=CC=CC1C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1=CC=C[CH]C1C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1=C[CH]C=CC1C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]C[C]1C=CC=CC1C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]CC1=CC=C[CH]C1C(C)CC1C=CC=CC=1\")], molecularWeight=(238.367,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=19, label=\"C[CH]C[C]1C=CC=CC1C(C)Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01239,0.143967,-1.88024e-05,-6.9341e-08,3.3996e-11,38690.8,60.7184], Tmin=(100,'K'), Tmax=(1029.08,'K')), NASAPolynomial(coeffs=[29.5395,0.0836812,-3.31502e-05,6.17495e-09,-4.3685e-13,28071.8,-120.154], Tmin=(1029.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.062,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(952.007,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + ring(1,4-Cyclohexadiene) + radical(RCCJC) + radical(C=CCJC=C)\"\"\"), conformer=Conformer(E0=(319.062,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]CC1=C[CH]C=CC1C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]C[C]1C=CC=CC1C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1=CC=C[CH]C1C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1=C[CH]C=CC1C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]C[C]1C=CC=CC1C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]CC1=CC=C[CH]C1C(C)CC1C=CC=CC=1\")], molecularWeight=(238.367,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = R_Addition_MultipleBond\n",
      "\n",
      "Reactants\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Products\n",
      "Label: C[CH]C[C]1C=CC=CC1C(C)Cc1ccccc1\n",
      "SMILES: C[CH]CC1=C[CH]C=CC1C(C)Cc1ccccc1\n",
      "\n",
      "! Template reaction: R_Addition_MultipleBond\n",
      "! Flux pairs: i1(1), C18H22(19); i1(1), C18H22(19); \n",
      "! Average of [Average of [Cb-H_Cb-H;CsJ-HHH from training reaction 17] + Average of [Cb-H_Cb-H;CsJ-HHH from training reaction 17]]\n",
      "! Estimated using template [Cb-H_Cb;CsJ] for rate rule [Cb-H_Cb-R!H;CsJ-CsCsH]\n",
      "! Multiplied by reaction path degeneracy 2\n",
      "i1(1)+i1(1)=C18H22(19)                              7.500e+02 2.687     10.019   \n",
      "\n",
      "\n",
      "Heat of Reaction = -8.72 kcal/mol\n",
      "Forward kinetics at 623.0 K: 7.39E+00\n",
      "Reverse kinetics at 623.0 K: 3.92E+08\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": 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sLMzJycnMzMzNzb1///7jx4+Li4tDQkKuX7/e+5Tf1NR07Nixcoy2EovFV65c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\nFW9EZWFVqFChQlH8P2ISNsB9ypeGAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Reaction(index=17, reactants=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=20, label=\"C[CH]CC1C=CC([CH]C=1)C(C)Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.89719,0.139159,-3.82481e-06,-8.58915e-08,3.98977e-11,43165.8,59.0959], Tmin=(100,'K'), Tmax=(1024.48,'K')), NASAPolynomial(coeffs=[30.4388,0.0819842,-3.26864e-05,6.14625e-09,-4.38351e-13,32095.6,-127.078], Tmin=(1024.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(356.287,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(952.007,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + ring(1,3-Cyclohexadiene) + radical(RCCJC) + radical(Allyl_S)\"\"\"), conformer=Conformer(E0=(356.287,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]CC1C=CC([CH]C=1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]C[C]1C=CC(C=C1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC([CH]C=1)C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]C[C]1C=CC(C=C1)C(C)CC1C=CC=CC=1\")], molecularWeight=(238.367,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(0.000374986,'m^3/(mol*s)'), n=2.68691, Ea=(41.9207,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment=\"\"\"Average of [Cb-H_Cb-H;CsJ-HHH from training reaction 17]\n",
       "Estimated using template [Cb-H_Cb-H;CsJ] for rate rule [Cb-H_Cb-H;CsJ-CsCsH]\"\"\"), pairs=[(Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=20, label=\"C[CH]CC1C=CC([CH]C=1)C(C)Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.89719,0.139159,-3.82481e-06,-8.58915e-08,3.98977e-11,43165.8,59.0959], Tmin=(100,'K'), Tmax=(1024.48,'K')), NASAPolynomial(coeffs=[30.4388,0.0819842,-3.26864e-05,6.14625e-09,-4.38351e-13,32095.6,-127.078], Tmin=(1024.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(356.287,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(952.007,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + ring(1,3-Cyclohexadiene) + radical(RCCJC) + radical(Allyl_S)\"\"\"), conformer=Conformer(E0=(356.287,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]CC1C=CC([CH]C=1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]C[C]1C=CC(C=C1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC([CH]C=1)C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]C[C]1C=CC(C=C1)C(C)CC1C=CC=CC=1\")], molecularWeight=(238.367,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=20, label=\"C[CH]CC1C=CC([CH]C=1)C(C)Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-3.89719,0.139159,-3.82481e-06,-8.58915e-08,3.98977e-11,43165.8,59.0959], Tmin=(100,'K'), Tmax=(1024.48,'K')), NASAPolynomial(coeffs=[30.4388,0.0819842,-3.26864e-05,6.14625e-09,-4.38351e-13,32095.6,-127.078], Tmin=(1024.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(356.287,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(952.007,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)CsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-Cds(Cds-Cds)Cs) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-Cds(Cds-Cds)H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + ring(1,3-Cyclohexadiene) + radical(RCCJC) + radical(Allyl_S)\"\"\"), conformer=Conformer(E0=(356.287,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]CC1C=CC([CH]C=1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]C[C]1C=CC(C=C1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC([CH]C=1)C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]C[C]1C=CC(C=C1)C(C)CC1C=CC=CC=1\")], molecularWeight=(238.367,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = R_Addition_MultipleBond\n",
      "\n",
      "Reactants\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Products\n",
      "Label: C[CH]CC1C=CC([CH]C=1)C(C)Cc1ccccc1\n",
      "SMILES: C[CH]CC1C=CC([CH]C=1)C(C)Cc1ccccc1\n",
      "\n",
      "! Template reaction: R_Addition_MultipleBond\n",
      "! Flux pairs: i1(1), C18H22(20); i1(1), C18H22(20); \n",
      "! Average of [Cb-H_Cb-H;CsJ-HHH from training reaction 17]\n",
      "! Estimated using template [Cb-H_Cb-H;CsJ] for rate rule [Cb-H_Cb-H;CsJ-CsCsH]\n",
      "i1(1)+i1(1)=C18H22(20)                              3.750e+02 2.687     10.019   \n",
      "\n",
      "\n",
      "Heat of Reaction = -0.16 kcal/mol\n",
      "Forward kinetics at 623.0 K: 3.70E+00\n",
      "Reverse kinetics at 623.0 K: 1.57E+12\n",
      "=========================\n"
     ]
    },
    {
     "data": {
      "image/png": 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e3l7OCcLCwkuWLAG1A/jU9/+6foaGhiIiImDzYnFx8cWLF/OrfQiChIWFpaSk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\njBkzUCOIgoLyj+b/AEIdUPVZIZFgAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "Reaction(index=18, reactants=[Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], products=[Species(index=21, label=\"C[CH]CC1C=C[CH]C(C=1)C(C)Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01239,0.143967,-1.88024e-05,-6.9341e-08,3.3996e-11,38690.8,60.7184], Tmin=(100,'K'), Tmax=(1029.08,'K')), NASAPolynomial(coeffs=[29.5395,0.0836812,-3.31502e-05,6.17495e-09,-4.3685e-13,28071.8,-120.154], Tmin=(1029.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.062,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(952.007,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + ring(1,4-Cyclohexadiene) + radical(C=CCJC=C) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(319.062,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]CC1[CH]C=CC(C=1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1[CH]C(C=CC=1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=C[CH]C(C=1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1[CH]C=CC(C=1)C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]CC1[CH]C(C=CC=1)C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]CC1C=C[CH]C(C=1)C(C)CC1C=CC=CC=1\")], molecularWeight=(238.367,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))], kinetics=Arrhenius(A=(0.000749971,'m^3/(mol*s)'), n=2.68691, Ea=(41.9207,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment=\"\"\"Average of [Cb-H_Cb-H;CsJ-HHH from training reaction 17]\n",
       "Estimated using template [Cb-H_Cb-H;CsJ] for rate rule [Cb-H_Cb-H;CsJ-CsCsH]\n",
       "Multiplied by reaction path degeneracy 2\"\"\"), degeneracy=2, pairs=[(Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=21, label=\"C[CH]CC1C=C[CH]C(C=1)C(C)Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01239,0.143967,-1.88024e-05,-6.9341e-08,3.3996e-11,38690.8,60.7184], Tmin=(100,'K'), Tmax=(1029.08,'K')), NASAPolynomial(coeffs=[29.5395,0.0836812,-3.31502e-05,6.17495e-09,-4.3685e-13,28071.8,-120.154], Tmin=(1029.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.062,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(952.007,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + ring(1,4-Cyclohexadiene) + radical(C=CCJC=C) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(319.062,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]CC1[CH]C=CC(C=1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1[CH]C(C=CC=1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=C[CH]C(C=1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1[CH]C=CC(C=1)C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]CC1[CH]C(C=CC=1)C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]CC1C=C[CH]C(C=1)C(C)CC1C=CC=CC=1\")], molecularWeight=(238.367,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85))), (Species(index=1, label=\"i1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0.816209,0.0547308,1.611e-05,-5.08721e-08,2.06997e-11,21614.3,30.0998], Tmin=(100,'K'), Tmax=(1036.47,'K')), NASAPolynomial(coeffs=[13.0308,0.0426804,-1.7231e-05,3.23548e-09,-2.29425e-13,17197.5,-38.3581], Tmin=(1036.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(178.648,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=CC=CC=1\")], molecularWeight=(119.184,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)), Species(index=21, label=\"C[CH]CC1C=C[CH]C(C=1)C(C)Cc1ccccc1\", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-4.01239,0.143967,-1.88024e-05,-6.9341e-08,3.3996e-11,38690.8,60.7184], Tmin=(100,'K'), Tmax=(1029.08,'K')), NASAPolynomial(coeffs=[29.5395,0.0836812,-3.31502e-05,6.17495e-09,-4.3685e-13,28071.8,-120.154], Tmin=(1029.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.062,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(952.007,'J/(mol*K)'), comment=\"\"\"Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cds-CdsCsCs) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Benzene) + ring(1,4-Cyclohexadiene) + radical(C=CCJC=C) + radical(RCCJC)\"\"\"), conformer=Conformer(E0=(319.062,'kJ/mol'), modes=[]), molecule=[Molecule(SMILES=\"C[CH]CC1[CH]C=CC(C=1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1[CH]C(C=CC=1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1C=C[CH]C(C=1)C(C)Cc1ccccc1\"), Molecule(SMILES=\"C[CH]CC1[CH]C=CC(C=1)C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]CC1[CH]C(C=CC=1)C(C)CC1C=CC=CC=1\"), Molecule(SMILES=\"C[CH]CC1C=C[CH]C(C=1)C(C)CC1C=CC=CC=1\")], molecularWeight=(238.367,'amu'), energyTransferModel=SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85)))])"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Reaction Family = R_Addition_MultipleBond\n",
      "\n",
      "Reactants\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Label: i1\n",
      "SMILES: C[CH]Cc1ccccc1\n",
      "\n",
      "Products\n",
      "Label: C[CH]CC1C=C[CH]C(C=1)C(C)Cc1ccccc1\n",
      "SMILES: C[CH]CC1[CH]C=CC(C=1)C(C)Cc1ccccc1\n",
      "\n",
      "! Template reaction: R_Addition_MultipleBond\n",
      "! Flux pairs: i1(1), C18H22(21); i1(1), C18H22(21); \n",
      "! Average of [Cb-H_Cb-H;CsJ-HHH from training reaction 17]\n",
      "! Estimated using template [Cb-H_Cb-H;CsJ] for rate rule [Cb-H_Cb-H;CsJ-CsCsH]\n",
      "! Multiplied by reaction path degeneracy 2\n",
      "i1(1)+i1(1)=C18H22(21)                              7.500e+02 2.687     10.019   \n",
      "\n",
      "\n",
      "Heat of Reaction = -8.72 kcal/mol\n",
      "Forward kinetics at 623.0 K: 7.39E+00\n",
      "Reverse kinetics at 623.0 K: 3.92E+08\n"
     ]
    }
   ],
   "source": [
    "for rxn in rmg.reactionModel.outputReactionList:\n",
    "    print '========================='\n",
    "    display(rxn)\n",
    "    print 'Reaction Family = {0}'.format(rxn.family)\n",
    "    print ''\n",
    "    print 'Reactants'\n",
    "    for reactant in rxn.reactants:\n",
    "        print 'Label: {0}'.format(reactant.label)\n",
    "        print 'SMILES: {0}'.format(reactant.molecule[0].toSMILES())\n",
    "        print ''\n",
    "    print 'Products'\n",
    "    for product in rxn.products:\n",
    "        print 'Label: {0}'.format(product.label)\n",
    "        print 'SMILES: {0}'.format(product.molecule[0].toSMILES())\n",
    "    print ''\n",
    "    print rxn.toChemkin()\n",
    "    print ''\n",
    "    print 'Heat of Reaction = {0:.2F} kcal/mol'.format(rxn.getEnthalpyOfReaction(623.0)/4184)\n",
    "    print 'Forward kinetics at {0} K: {1:.2E}'.format(T, rxn.getRateCoefficient(T))\n",
    "\n",
    "    reverseRate = rxn.generateReverseRateCoefficient()\n",
    "    print 'Reverse kinetics at {0} K: {1:.2E}'.format(T, reverseRate.getRateCoefficient(T))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  }
 ],
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   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython2",
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